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

C33H54O4S2 — CID 56980554

IUPAC5-[[(9S,10R,13S,14S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol
SMILESCCC1=CC[C@H]2C3=CC=C4CC(SCCCC(C)(O)CO)CC(SCCCC(C)(O)CO)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H54O4S2/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/h9-11,25,27-29,34-37H,6-8,12-22H2,1-5H3/t25?,27-,28-,29?,30?,31?,32+,33-/m0/s1
InChIKeyDYPCMIYKWGSFHO-VCDCOVIOSA-N
MW578.93 g/mol
LogP6.68
Rot. Bonds13

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

5-[[(9S,10R,13S,14S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol (PubChem CID 56980554) has the molecular formula C33H54O4S2 and a molecular weight of 578.93 g/mol. Its IUPAC name is 5-[[(9S,10R,13S,14S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol.

Molecular Properties

Compound Name5-[[(9S,10R,13S,14S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol
PubChem CID56980554
Molecular FormulaC33H54O4S2
Molecular Weight578.93 g/mol
Exact Mass578.35
IUPAC Name5-[[(9S,10R,13S,14S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol
SMILESCCC1=CC[C@H]2C3=CC=C4CC(SCCCC(C)(O)CO)CC(SCCCC(C)(O)CO)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H54O4S2/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/h9-11,25,27-29,34-37H,6-8,12-22H2,1-5H3/t25?,27-,28-,29?,30?,31?,32+,33-/m0/s1
InChIKeyDYPCMIYKWGSFHO-VCDCOVIOSA-N
XLogP6.68
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.93
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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
1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-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-methylpentan-2-ol
CID 57041818
3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol
CID 57105171
3-ethyl-5-[[(9S,10R,13S,14S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol
CID 57110302
4-[[(9S,10R,13S,14S)-1-(3,4-dihydroxy-3-methylbutyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutane-1,2-diol
CID 57121327
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
4-[[(9S,10R,13R,14R,17S)-1-(3,4-dihydroxy-3-methylbutyl)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-methylbutane-1,2-diol
CID 57275439
1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]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-methylbutan-2-ol
CID 57292324
ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;3-methylpentan-3-ol
CID 143286970
ethane;ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 143286986
ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;propan-1-ol
CID 143286988
ethane;ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;methanol;propane
CID 143287009

Frequently Asked Questions

What is the IUPAC name of 5-[[(9S,10R,13S,14S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol?
The IUPAC name of 5-[[(9S,10R,13S,14S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol (CID 56980554) is 5-[[(9S,10R,13S,14S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol.
What is the SMILES notation for 5-[[(9S,10R,13S,14S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol?
The canonical SMILES for 5-[[(9S,10R,13S,14S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol is CCC1=CC[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,13S,14S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol?
The InChIKey is DYPCMIYKWGSFHO-VCDCOVIOSA-N. The full InChI is InChI=1S/C33H54O4S2/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/h9-11,25,27-29,34-37H,6-8,12-22H2,1-5H3/t25?,27-,28-,29?,30?,31?,32+,33-/m0/s1.
What are the key properties of 5-[[(9S,10R,13S,14S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol?
5-[[(9S,10R,13S,14S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol has a molecular weight of 578.93 g/mol, XLogP of 6.68, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(9S,10R,13S,14S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol is sourced from PubChem (CID 56980554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).