1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid

C29H44O8S — CID 141189051

IUPAC1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid
SMILESCCCCCCC(CC1=CC(=O)C=C2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@]21C)S(=O)(=O)O
InChIInChI=1S/C29H44O8S/c1-4-5-6-7-8-21(38(35,36)37)15-19-14-20(31)13-18-9-10-22-23-11-12-29(34,25(33)17-30)27(23,2)16-24(32)26(22)28(18,19)3/h13-14,21-24,26,30,32,34H,4-12,15-17H2,1-3H3,(H,35,36,37)/t21?,22-,23-,24-,26+,27-,28+,29-/m0/s1
InChIKeyHALBUVHCMMJLOE-KCFBJJPISA-N
MW552.73 g/mol
LogP3.54
Rot. Bonds10

About 1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid

1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid (PubChem CID 141189051) has the molecular formula C29H44O8S and a molecular weight of 552.73 g/mol. Its IUPAC name is 1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid.

Molecular Properties

Compound Name1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid
PubChem CID141189051
Molecular FormulaC29H44O8S
Molecular Weight552.73 g/mol
Exact Mass552.28
IUPAC Name1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid
SMILESCCCCCCC(CC1=CC(=O)C=C2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@]21C)S(=O)(=O)O
InChIInChI=1S/C29H44O8S/c1-4-5-6-7-8-21(38(35,36)37)15-19-14-20(31)13-18-9-10-22-23-11-12-29(34,25(33)17-30)27(23,2)16-24(32)26(22)28(18,19)3/h13-14,21-24,26,30,32,34H,4-12,15-17H2,1-3H3,(H,35,36,37)/t21?,22-,23-,24-,26+,27-,28+,29-/m0/s1
InChIKeyHALBUVHCMMJLOE-KCFBJJPISA-N
XLogP3.54
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.73
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17R)-1-(fluoromethyl)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18653349
(8S,9S,10R,13S,14S,17R)-1-hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 90965150
2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]acetamide
CID 142668307
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hexadecanoate
CID 70145538
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]phosphonic acid
CID 174978852
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] 2,2-difluoroacetate
CID 163359980
potassium;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydride
CID 175553259
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;propanoic acid
CID 175062640
butanedioic acid;bis((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one)
CID 66604313
acetic acid;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 66579016
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;λ2-plumbane
CID 173344582

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid?
The IUPAC name of 1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid (CID 141189051) is 1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid.
What is the SMILES notation for 1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid?
The canonical SMILES for 1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid is CCCCCCC(CC1=CC(=O)C=C2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@]21C)S(=O)(=O)O.
What is the InChIKey of 1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid?
The InChIKey is HALBUVHCMMJLOE-KCFBJJPISA-N. The full InChI is InChI=1S/C29H44O8S/c1-4-5-6-7-8-21(38(35,36)37)15-19-14-20(31)13-18-9-10-22-23-11-12-29(34,25(33)17-30)27(23,2)16-24(32)26(22)28(18,19)3/h13-14,21-24,26,30,32,34H,4-12,15-17H2,1-3H3,(H,35,36,37)/t21?,22-,23-,24-,26+,27-,28+,29-/m0/s1.
What are the key properties of 1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid?
1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid has a molecular weight of 552.73 g/mol, XLogP of 3.54, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]octane-2-sulfonic acid is sourced from PubChem (CID 141189051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).