[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate

C26H38O7S — CID 175111642

IUPAC[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate
SMILESCCCCC(=O)OC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3(S)[C@]21C
InChIInChI=1S/C26H38O7S/c1-4-5-6-22(31)33-21-12-16(28)11-15-7-8-18-17-9-10-25(32,20(30)14-27)23(17,2)13-19(29)26(18,34)24(15,21)3/h11,17-19,21,27,29,32,34H,4-10,12-14H2,1-3H3/t17-,18-,19-,21?,23-,24+,25-,26-/m0/s1
InChIKeyCKJJXSOVEXLZOJ-KDUFZFCDSA-N
MW494.65 g/mol
LogP2.55
Rot. Bonds6

About [(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate

[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate (PubChem CID 175111642) has the molecular formula C26H38O7S and a molecular weight of 494.65 g/mol. Its IUPAC name is [(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate.

Molecular Properties

Compound Name[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate
PubChem CID175111642
Molecular FormulaC26H38O7S
Molecular Weight494.65 g/mol
Exact Mass494.23
IUPAC Name[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate
SMILESCCCCC(=O)OC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3(S)[C@]21C
InChIInChI=1S/C26H38O7S/c1-4-5-6-22(31)33-21-12-16(28)11-15-7-8-18-17-9-10-25(32,20(30)14-27)23(17,2)13-19(29)26(18,34)24(15,21)3/h11,17-19,21,27,29,32,34H,4-10,12-14H2,1-3H3/t17-,18-,19-,21?,23-,24+,25-,26-/m0/s1
InChIKeyCKJJXSOVEXLZOJ-KDUFZFCDSA-N
XLogP2.55
TPSA121.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate with MolForge

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Related Compounds

[(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate
CID 57025529
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 56990455
(8S,9R,10S,11S,13S,14S,17R)-9,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57210719
(8R,9S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 163285195
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 57072238
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-(1-hydroxyethyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57105865
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] cyclopropanecarboxylate
CID 175202000
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] 2,2-dimethylpropanoate
CID 174484399
(8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 90694328
[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 21139584
[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 69450396
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methanesulfonate
CID 87387478

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate?
The IUPAC name of [(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate (CID 175111642) is [(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate.
What is the SMILES notation for [(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate?
The canonical SMILES for [(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate is CCCCC(=O)OC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3(S)[C@]21C.
What is the InChIKey of [(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate?
The InChIKey is CKJJXSOVEXLZOJ-KDUFZFCDSA-N. The full InChI is InChI=1S/C26H38O7S/c1-4-5-6-22(31)33-21-12-16(28)11-15-7-8-18-17-9-10-25(32,20(30)14-27)23(17,2)13-19(29)26(18,34)24(15,21)3/h11,17-19,21,27,29,32,34H,4-10,12-14H2,1-3H3/t17-,18-,19-,21?,23-,24+,25-,26-/m0/s1.
What are the key properties of [(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate?
[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate has a molecular weight of 494.65 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate is sourced from PubChem (CID 175111642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).