(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

C27H34ClNO2 — CID 10575086

IUPAC(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
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Nc3ccccc3OC)C[C@@H](Cl)C[C@@H]12
InChIInChI=1S/C27H34ClNO2/c1-27-13-12-21-20-11-9-19(30-2)14-17(20)8-10-22(21)23(27)15-18(28)16-26(27)29-24-6-4-5-7-25(24)31-3/h4-7,9,11,14,18,21-23,26,29H,8,10,12-13,15-16H2,1-3H3/t18-,21+,22+,23-,26-,27-/m0/s1
InChIKeySXCOTFDBBJHGJB-HNDGBJONSA-N
MW440.03 g/mol
LogP6.65
Rot. Bonds4

About (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

(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 (PubChem CID 10575086) has the molecular formula C27H34ClNO2 and a molecular weight of 440.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10575086
Molecular FormulaC27H34ClNO2
Molecular Weight440.03 g/mol
Exact Mass439.23
IUPAC Name(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
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Nc3ccccc3OC)C[C@@H](Cl)C[C@@H]12
InChIInChI=1S/C27H34ClNO2/c1-27-13-12-21-20-11-9-19(30-2)14-17(20)8-10-22(21)23(27)15-18(28)16-26(27)29-24-6-4-5-7-25(24)31-3/h4-7,9,11,14,18,21-23,26,29H,8,10,12-13,15-16H2,1-3H3/t18-,21+,22+,23-,26-,27-/m0/s1
InChIKeySXCOTFDBBJHGJB-HNDGBJONSA-N
XLogP6.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.03
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
[(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
(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
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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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(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
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
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CID 15251354
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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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Nc3ccccc3OC)C[C@@H](Cl)C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is SXCOTFDBBJHGJB-HNDGBJONSA-N. The full InChI is InChI=1S/C27H34ClNO2/c1-27-13-12-21-20-11-9-19(30-2)14-17(20)8-10-22(21)23(27)15-18(28)16-26(27)29-24-6-4-5-7-25(24)31-3/h4-7,9,11,14,18,21-23,26,29H,8,10,12-13,15-16H2,1-3H3/t18-,21+,22+,23-,26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.03 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10575086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).