(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol

C29H40O4S — CID 10028319

IUPAC(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)C[C@](C)(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H40O4S/c1-19(18-34(32,33)22-8-6-5-7-9-22)24-12-13-25-23-11-10-20-16-21(30)17-28(3,31)29(20,4)26(23)14-15-27(24,25)2/h5-11,19,21,24-26,30-31H,12-18H2,1-4H3/t19-,21-,24-,25+,26+,27-,28+,29+/m1/s1
InChIKeyNBJVZTWZJVVYTL-DSYWCFEPSA-N
MW484.70 g/mol
LogP5.32
Rot. Bonds4

About (1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol

(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol (PubChem CID 10028319) has the molecular formula C29H40O4S and a molecular weight of 484.70 g/mol. Its IUPAC name is (1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol.

Molecular Properties

Compound Name(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol
PubChem CID10028319
Molecular FormulaC29H40O4S
Molecular Weight484.70 g/mol
Exact Mass484.26
IUPAC Name(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)C[C@](C)(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H40O4S/c1-19(18-34(32,33)22-8-6-5-7-9-22)24-12-13-25-23-11-10-20-16-21(30)17-28(3,31)29(20,4)26(23)14-15-27(24,25)2/h5-11,19,21,24-26,30-31H,12-18H2,1-4H3/t19-,21-,24-,25+,26+,27-,28+,29+/m1/s1
InChIKeyNBJVZTWZJVVYTL-DSYWCFEPSA-N
XLogP5.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.70
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol?
The IUPAC name of (1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol (CID 10028319) is (1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol.
What is the SMILES notation for (1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol?
The canonical SMILES for (1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol is C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)C[C@](C)(O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol?
The InChIKey is NBJVZTWZJVVYTL-DSYWCFEPSA-N. The full InChI is InChI=1S/C29H40O4S/c1-19(18-34(32,33)22-8-6-5-7-9-22)24-12-13-25-23-11-10-20-16-21(30)17-28(3,31)29(20,4)26(23)14-15-27(24,25)2/h5-11,19,21,24-26,30-31H,12-18H2,1-4H3/t19-,21-,24-,25+,26+,27-,28+,29+/m1/s1.
What are the key properties of (1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol?
(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol has a molecular weight of 484.70 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-1,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol is sourced from PubChem (CID 10028319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).