(3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C33H48O4S — CID 14409305

IUPAC(3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CC(CC(C)(C)O)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H48O4S/c1-22(19-26(21-31(2,3)35)38(36,37)25-9-7-6-8-10-25)28-13-14-29-27-12-11-23-20-24(34)15-17-32(23,4)30(27)16-18-33(28,29)5/h6-12,22,24,26,28-30,34-35H,13-21H2,1-5H3/t22-,24+,26?,28-,29+,30+,32+,33-/m1/s1
InChIKeyIPFSPOIGZMJHML-BDTBIMKESA-N
MW540.81 g/mol
LogP6.88
Rot. Bonds7

About (3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 14409305) has the molecular formula C33H48O4S and a molecular weight of 540.81 g/mol. Its IUPAC name is (3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID14409305
Molecular FormulaC33H48O4S
Molecular Weight540.81 g/mol
Exact Mass540.33
IUPAC Name(3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CC(CC(C)(C)O)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H48O4S/c1-22(19-26(21-31(2,3)35)38(36,37)25-9-7-6-8-10-25)28-13-14-29-27-12-11-23-20-24(34)15-17-32(23,4)30(27)16-18-33(28,29)5/h6-12,22,24,26,28-30,34-35H,13-21H2,1-5H3/t22-,24+,26?,28-,29+,30+,32+,33-/m1/s1
InChIKeyIPFSPOIGZMJHML-BDTBIMKESA-N
XLogP6.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.81
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 14409305) is (3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](CC(CC(C)(C)O)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is IPFSPOIGZMJHML-BDTBIMKESA-N. The full InChI is InChI=1S/C33H48O4S/c1-22(19-26(21-31(2,3)35)38(36,37)25-9-7-6-8-10-25)28-13-14-29-27-12-11-23-20-24(34)15-17-32(23,4)30(27)16-18-33(28,29)5/h6-12,22,24,26,28-30,34-35H,13-21H2,1-5H3/t22-,24+,26?,28-,29+,30+,32+,33-/m1/s1.
What are the key properties of (3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 540.81 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 14409305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).