[3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate

C27H48O6S — CID 163178911

IUPAC[3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate
SMILESCC(C)CCCC(C)C1CCC2C3CC(O)C4(OS(=O)(=O)O)CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H48O6S/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(33-34(30,31)32)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-29H,6-16H2,1-5H3,(H,30,31,32)
InChIKeyYIMZBBJTOWZTEL-UHFFFAOYSA-N
MW500.74 g/mol
LogP5.38
Rot. Bonds7

About [3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate

[3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate (PubChem CID 163178911) has the molecular formula C27H48O6S and a molecular weight of 500.74 g/mol. Its IUPAC name is [3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate
PubChem CID163178911
Molecular FormulaC27H48O6S
Molecular Weight500.74 g/mol
Exact Mass500.32
IUPAC Name[3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate
SMILESCC(C)CCCC(C)C1CCC2C3CC(O)C4(OS(=O)(=O)O)CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H48O6S/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(33-34(30,31)32)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-29H,6-16H2,1-5H3,(H,30,31,32)
InChIKeyYIMZBBJTOWZTEL-UHFFFAOYSA-N
XLogP5.38
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.74
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6-diol
CID 56661828
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(1R,2R,5S,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 11887712
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 13247303
(1S,2R,5S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 6453234
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 10993152
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-(77Br)bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 162480762
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 15053841
(1S,2R,5S,11S,12S,15R,16R)-7-hydroperoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxatetracyclo[9.7.0.02,7.012,16]octadecane-5,9-diol
CID 101207209

Frequently Asked Questions

What is the IUPAC name of [3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate?
The IUPAC name of [3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate (CID 163178911) is [3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate.
What is the SMILES notation for [3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate?
The canonical SMILES for [3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate is CC(C)CCCC(C)C1CCC2C3CC(O)C4(OS(=O)(=O)O)CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of [3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate?
The InChIKey is YIMZBBJTOWZTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O6S/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(33-34(30,31)32)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-29H,6-16H2,1-5H3,(H,30,31,32).
What are the key properties of [3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate?
[3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate has a molecular weight of 500.74 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate is sourced from PubChem (CID 163178911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).