(1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine

C32H37BrN2O — CID 10745139

IUPAC(1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Nc3ccccc3Br)C[C@@H](Nc3ccccc3)C[C@@H]12
InChIInChI=1S/C32H37BrN2O/c1-32-17-16-26-25-15-13-24(36-2)18-21(25)12-14-27(26)28(32)19-23(34-22-8-4-3-5-9-22)20-31(32)35-30-11-7-6-10-29(30)33/h3-11,13,15,18,23,26-28,31,34-35H,12,14,16-17,19-20H2,1-2H3/t23-,26+,27+,28-,31-,32-/m0/s1
InChIKeyPBMDPOCSDWSLOE-CNOKKTESSA-N
MW545.57 g/mol
LogP8.28
Rot. Bonds5

About (1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine

(1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine (PubChem CID 10745139) has the molecular formula C32H37BrN2O and a molecular weight of 545.57 g/mol. Its IUPAC name is (1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine.

Molecular Properties

Compound Name(1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine
PubChem CID10745139
Molecular FormulaC32H37BrN2O
Molecular Weight545.57 g/mol
Exact Mass544.21
IUPAC Name(1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Nc3ccccc3Br)C[C@@H](Nc3ccccc3)C[C@@H]12
InChIInChI=1S/C32H37BrN2O/c1-32-17-16-26-25-15-13-24(36-2)18-21(25)12-14-27(26)28(32)19-23(34-22-8-4-3-5-9-22)20-31(32)35-30-11-7-6-10-29(30)33/h3-11,13,15,18,23,26-28,31,34-35H,12,14,16-17,19-20H2,1-2H3/t23-,26+,27+,28-,31-,32-/m0/s1
InChIKeyPBMDPOCSDWSLOE-CNOKKTESSA-N
XLogP8.28
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine with MolForge

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Related Compounds

(1S,3S,4aS,4bR,10bS,12aS)-3-chloro-8-methoxy-N-(2-methoxyphenyl)-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine
CID 10575086
(1S,3S,4aS,4bR,10bS,12aS)-N-(4-bromophenyl)-3-chloro-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine
CID 10529046
(1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine
CID 102469185
[(1S,3S,4aS,4bR,10bS,12aS)-8-methoxy-1-(2-methoxyanilino)-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-3-yl] 4-methylbenzenesulfonate
CID 11801271
(8R,9S,13S,14S,17S)-N-(4-chlorophenyl)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 67727065
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
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(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
2-[[[(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]methyl]phenol
CID 67507282
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine?
The IUPAC name of (1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine (CID 10745139) is (1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine.
What is the SMILES notation for (1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine?
The canonical SMILES for (1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Nc3ccccc3Br)C[C@@H](Nc3ccccc3)C[C@@H]12.
What is the InChIKey of (1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine?
The InChIKey is PBMDPOCSDWSLOE-CNOKKTESSA-N. The full InChI is InChI=1S/C32H37BrN2O/c1-32-17-16-26-25-15-13-24(36-2)18-21(25)12-14-27(26)28(32)19-23(34-22-8-4-3-5-9-22)20-31(32)35-30-11-7-6-10-29(30)33/h3-11,13,15,18,23,26-28,31,34-35H,12,14,16-17,19-20H2,1-2H3/t23-,26+,27+,28-,31-,32-/m0/s1.
What are the key properties of (1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine?
(1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine has a molecular weight of 545.57 g/mol, XLogP of 8.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4aS,4bR,10bS,12aS)-1-N-(2-bromophenyl)-8-methoxy-12a-methyl-3-N-phenyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene-1,3-diamine is sourced from PubChem (CID 10745139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).