(S)-9,10,12,13,14,14a,15,16-Octahydro-2,3,6-trimethoxyphenanthro(9,10-g)pyrrolo(1,2-b)isoquinoline
Basic information
- CAS
97387-93-4- Standard SMILES
COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1=C(C3)CN2CCC[C@H]2C1- InChIKey
ABHZNXWGGBGWCA-SFHVURJKSA-N- Molecular formula
- C27H29NO3
- Average molar mass
- 415.5 g/mol
- Monoisotopic mass
- 415.21474379
Overview
(S)-9,10,12,13,14,14a,15,16-Octahydro-2,3,6-trimethoxyphenanthro(9,10-g)pyrrolo(1,2-b)isoquinoline has been reported in Hypoestes aristata with data available.
Names & identifiers
- Preferred name
- (S)-9,10,12,13,14,14a,15,16-Octahydro-2,3,6-trimethoxyphenanthro(9,10-g)pyrrolo(1,2-b)isoquinoline
- IUPAC
- (22S)-4,5,10-trimethoxy-18-azahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(14),2,4,6,8(13),9,11,16(24)-octaene
- English name
- hypoestestatin 1
- Molecular formula
- C27H29NO3
- Molecular weight
- 415.52406
Names & synonyms
(S)-9,10,12,13,14,14a,15,16-Octahydro-2,3,6-trimethoxyphenanthro(9,10-g)pyrrolo(1,2-b)isoquinolineDTXSID00913949Phenanthro(9,10-g)pyrrolo(1,2-b)isoquinoline, 9,10,12,13,14,14a,15,16-octahydro-2,3,6-trimethoxy-, (S)-(14aS)-2,3,6-Trimethoxy-9,10,12,13,14,14a,15,16-octahydrophenanthro[9,10-g]pyrrolo[1,2-b]isoquinoline2,3,6-Trimethoxy-9,10,12,13,14,14a,15,16-octahydrophenanthro[9,10-g]pyrrolo[1,2-b]isoquinolinehypoestestatin 1PubChem ID: 130342
Database identifiers
- CAS
97387-93-4- PubChem CID
- 130342
- DTXSID
DTXSID00913949- Nikkaji
- J3.051.053D
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 30.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 707
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Compound notes
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