5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol

C33H56O4S2 — CID 57181034

IUPAC5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol
SMILESCC[C@H]1CC[C@H]2C3=CC=C4CC(SCCCC(C)(O)CO)CC(SCCCC(C)(O)CO)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H56O4S2/c1-6-23-10-12-27-26-11-9-24-19-25(38-17-7-14-30(2,36)21-34)20-29(39-18-8-15-31(3,37)22-35)33(24,5)28(26)13-16-32(23,27)4/h9,11,23,25,27-29,34-37H,6-8,10,12-22H2,1-5H3/t23-,25?,27-,28-,29?,30?,31?,32+,33-/m0/s1
InChIKeyJKBZNQAUMUCKIS-VJIPJDRRSA-N
MW580.94 g/mol
LogP6.76
Rot. Bonds13

About 5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol

5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol (PubChem CID 57181034) has the molecular formula C33H56O4S2 and a molecular weight of 580.94 g/mol. Its IUPAC name is 5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol.

Molecular Properties

Compound Name5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol
PubChem CID57181034
Molecular FormulaC33H56O4S2
Molecular Weight580.94 g/mol
Exact Mass580.36
IUPAC Name5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol
SMILESCC[C@H]1CC[C@H]2C3=CC=C4CC(SCCCC(C)(O)CO)CC(SCCCC(C)(O)CO)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H56O4S2/c1-6-23-10-12-27-26-11-9-24-19-25(38-17-7-14-30(2,36)21-34)20-29(39-18-8-15-31(3,37)22-35)33(24,5)28(26)13-16-32(23,27)4/h9,11,23,25,27-29,34-37H,6-8,10,12-22H2,1-5H3/t23-,25?,27-,28-,29?,30?,31?,32+,33-/m0/s1
InChIKeyJKBZNQAUMUCKIS-VJIPJDRRSA-N
XLogP6.76
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.94
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol?
The IUPAC name of 5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol (CID 57181034) is 5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol.
What is the SMILES notation for 5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol?
The canonical SMILES for 5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol is CC[C@H]1CC[C@H]2C3=CC=C4CC(SCCCC(C)(O)CO)CC(SCCCC(C)(O)CO)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol?
The InChIKey is JKBZNQAUMUCKIS-VJIPJDRRSA-N. The full InChI is InChI=1S/C33H56O4S2/c1-6-23-10-12-27-26-11-9-24-19-25(38-17-7-14-30(2,36)21-34)20-29(39-18-8-15-31(3,37)22-35)33(24,5)28(26)13-16-32(23,27)4/h9,11,23,25,27-29,34-37H,6-8,10,12-22H2,1-5H3/t23-,25?,27-,28-,29?,30?,31?,32+,33-/m0/s1.
What are the key properties of 5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol?
5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol has a molecular weight of 580.94 g/mol, XLogP of 6.76, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol is sourced from PubChem (CID 57181034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).