[(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

C26H32O4S — CID 94036772

IUPAC[(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
SMILESCOc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)c3ccc(C)cc3)CC[C@@H]12
InChIInChI=1S/C26H32O4S/c1-17-4-8-20(9-5-17)31(27,28)30-25-13-12-24-23-10-6-18-16-19(29-3)7-11-21(18)22(23)14-15-26(24,25)2/h4-5,7-9,11,16,22-25H,6,10,12-15H2,1-3H3/t22-,23-,24-,25-,26-/m0/s1
InChIKeyZJUABQDERHSYQM-LROMGURASA-N
MW440.61 g/mol
LogP5.63
Rot. Bonds4

About [(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

[(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 (PubChem CID 94036772) has the molecular formula C26H32O4S and a molecular weight of 440.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID94036772
Molecular FormulaC26H32O4S
Molecular Weight440.61 g/mol
Exact Mass440.20
IUPAC Name[(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
SMILESCOc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)c3ccc(C)cc3)CC[C@@H]12
InChIInChI=1S/C26H32O4S/c1-17-4-8-20(9-5-17)31(27,28)30-25-13-12-24-23-10-6-18-16-19(29-3)7-11-21(18)22(23)14-15-26(24,25)2/h4-5,7-9,11,16,22-25H,6,10,12-15H2,1-3H3/t22-,23-,24-,25-,26-/m0/s1
InChIKeyZJUABQDERHSYQM-LROMGURASA-N
XLogP5.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate
CID 4028411
[(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,17S)-3-methoxy-13-methyl-17-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 10871617
[(8S,9S,13R,14S,17S)-13-methyl-3-methylsulfonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 98564597
(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
[(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)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane
CID 53379309
(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
(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
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 169440017

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)c3ccc(C)cc3)CC[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is ZJUABQDERHSYQM-LROMGURASA-N. The full InChI is InChI=1S/C26H32O4S/c1-17-4-8-20(9-5-17)31(27,28)30-25-13-12-24-23-10-6-18-16-19(29-3)7-11-21(18)22(23)14-15-26(24,25)2/h4-5,7-9,11,16,22-25H,6,10,12-15H2,1-3H3/t22-,23-,24-,25-,26-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 440.61 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 94036772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).