(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

C26H31BrClNO — CID 10529046

IUPAC(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
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Nc3ccc(Br)cc3)C[C@@H](Cl)C[C@@H]12
InChIInChI=1S/C26H31BrClNO/c1-26-12-11-22-21-10-8-20(30-2)13-16(21)3-9-23(22)24(26)14-18(28)15-25(26)29-19-6-4-17(27)5-7-19/h4-8,10,13,18,22-25,29H,3,9,11-12,14-15H2,1-2H3/t18-,22+,23+,24-,25-,26-/m0/s1
InChIKeyCKCAKDAQYGVPMI-NIPAYODJSA-N
MW488.90 g/mol
LogP7.40
Rot. Bonds3

About (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

(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 (PubChem CID 10529046) has the molecular formula C26H31BrClNO and a molecular weight of 488.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10529046
Molecular FormulaC26H31BrClNO
Molecular Weight488.90 g/mol
Exact Mass487.13
IUPAC Name(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
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Nc3ccc(Br)cc3)C[C@@H](Cl)C[C@@H]12
InChIInChI=1S/C26H31BrClNO/c1-26-12-11-22-21-10-8-20(30-2)13-16(21)3-9-23(22)24(26)14-18(28)15-25(26)29-19-6-4-17(27)5-7-19/h4-8,10,13,18,22-25,29H,3,9,11-12,14-15H2,1-2H3/t18-,22+,23+,24-,25-,26-/m0/s1
InChIKeyCKCAKDAQYGVPMI-NIPAYODJSA-N
XLogP7.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (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 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
(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
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(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)-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
(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
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(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
CID 15251354
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
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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
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(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
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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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Nc3ccc(Br)cc3)C[C@@H](Cl)C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is CKCAKDAQYGVPMI-NIPAYODJSA-N. The full InChI is InChI=1S/C26H31BrClNO/c1-26-12-11-22-21-10-8-20(30-2)13-16(21)3-9-23(22)24(26)14-18(28)15-25(26)29-19-6-4-17(27)5-7-19/h4-8,10,13,18,22-25,29H,3,9,11-12,14-15H2,1-2H3/t18-,22+,23+,24-,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.90 g/mol, XLogP of 7.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10529046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).