3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol

C29H46O4S2 — CID 56996235

IUPAC3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol
SMILESCCC1=CC[C@H]2C3=CC=C4CC(SCC(C)(O)CO)CC(SCC(C)(O)CO)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46O4S2/c1-6-19-8-10-23-22-9-7-20-13-21(34-17-26(2,32)15-30)14-25(35-18-27(3,33)16-31)29(20,5)24(22)11-12-28(19,23)4/h7-9,21,23-25,30-33H,6,10-18H2,1-5H3/t21?,23-,24-,25?,26?,27?,28+,29-/m0/s1
InChIKeyOCQDGRKAYCCTRV-FOOPJZSRSA-N
MW522.82 g/mol
LogP5.12
Rot. Bonds9

About 3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol

3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol (PubChem CID 56996235) has the molecular formula C29H46O4S2 and a molecular weight of 522.82 g/mol. Its IUPAC name is 3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol
PubChem CID56996235
Molecular FormulaC29H46O4S2
Molecular Weight522.82 g/mol
Exact Mass522.28
IUPAC Name3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol
SMILESCCC1=CC[C@H]2C3=CC=C4CC(SCC(C)(O)CO)CC(SCC(C)(O)CO)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46O4S2/c1-6-19-8-10-23-22-9-7-20-13-21(34-17-26(2,32)15-30)14-25(35-18-27(3,33)16-31)29(20,5)24(22)11-12-28(19,23)4/h7-9,21,23-25,30-33H,6,10-18H2,1-5H3/t21?,23-,24-,25?,26?,27?,28+,29-/m0/s1
InChIKeyOCQDGRKAYCCTRV-FOOPJZSRSA-N
XLogP5.12
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.82
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol (CID 56996235) is 3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol is CCC1=CC[C@H]2C3=CC=C4CC(SCC(C)(O)CO)CC(SCC(C)(O)CO)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol?
The InChIKey is OCQDGRKAYCCTRV-FOOPJZSRSA-N. The full InChI is InChI=1S/C29H46O4S2/c1-6-19-8-10-23-22-9-7-20-13-21(34-17-26(2,32)15-30)14-25(35-18-27(3,33)16-31)29(20,5)24(22)11-12-28(19,23)4/h7-9,21,23-25,30-33H,6,10-18H2,1-5H3/t21?,23-,24-,25?,26?,27?,28+,29-/m0/s1.
What are the key properties of 3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol?
3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol has a molecular weight of 522.82 g/mol, XLogP of 5.12, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol is sourced from PubChem (CID 56996235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).