[(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

C34H41NO5S — CID 11801271

IUPAC[(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
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Nc3ccccc3OC)C[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@@H]12
InChIInChI=1S/C34H41NO5S/c1-22-9-13-26(14-10-22)41(36,37)40-25-20-30-29-15-11-23-19-24(38-3)12-16-27(23)28(29)17-18-34(30,2)33(21-25)35-31-7-5-6-8-32(31)39-4/h5-10,12-14,16,19,25,28-30,33,35H,11,15,17-18,20-21H2,1-4H3/t25-,28+,29+,30-,33-,34-/m0/s1
InChIKeyUQDFFBMOWXTPPE-MOIOHTBFSA-N
MW575.77 g/mol
LogP7.12
Rot. Bonds7

About [(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

[(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 (PubChem CID 11801271) has the molecular formula C34H41NO5S and a molecular weight of 575.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11801271
Molecular FormulaC34H41NO5S
Molecular Weight575.77 g/mol
Exact Mass575.27
IUPAC Name[(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
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Nc3ccccc3OC)C[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@@H]12
InChIInChI=1S/C34H41NO5S/c1-22-9-13-26(14-10-22)41(36,37)40-25-20-30-29-15-11-23-19-24(38-3)12-16-27(23)28(29)17-18-34(30,2)33(21-25)35-31-7-5-6-8-32(31)39-4/h5-10,12-14,16,19,25,28-30,33,35H,11,15,17-18,20-21H2,1-4H3/t25-,28+,29+,30-,33-,34-/m0/s1
InChIKeyUQDFFBMOWXTPPE-MOIOHTBFSA-N
XLogP7.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.77
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(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 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
[(8S,9R,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 94036772
2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate
CID 3896627
(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
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate
CID 4028411
(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
(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,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
(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
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
(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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Nc3ccccc3OC)C[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is UQDFFBMOWXTPPE-MOIOHTBFSA-N. The full InChI is InChI=1S/C34H41NO5S/c1-22-9-13-26(14-10-22)41(36,37)40-25-20-30-29-15-11-23-19-24(38-3)12-16-27(23)28(29)17-18-34(30,2)33(21-25)35-31-7-5-6-8-32(31)39-4/h5-10,12-14,16,19,25,28-30,33,35H,11,15,17-18,20-21H2,1-4H3/t25-,28+,29+,30-,33-,34-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 575.77 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11801271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).