[(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate

C29H52O6S — CID 140958213

IUPAC[(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
SMILESCC(C)C(CO)(CC[C@@H](C)C1CCC2C3C(O)C[C@H]4C[C@@H](C)CC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O
InChIInChI=1S/C29H52O6S/c1-18(2)29(17-30,35-36(32,33)34)14-10-20(4)22-7-8-23-26-24(11-13-28(22,23)6)27(5)12-9-19(3)15-21(27)16-25(26)31/h18-26,30-31H,7-17H2,1-6H3,(H,32,33,34)/t19-,20+,21+,22?,23?,24?,25?,26?,27-,28+,29?/m0/s1
InChIKeyPHPFRNXCMHLQDC-MGSVTLRNSA-N
MW528.80 g/mol
LogP5.88
Rot. Bonds8

About [(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate

[(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate (PubChem CID 140958213) has the molecular formula C29H52O6S and a molecular weight of 528.80 g/mol. Its IUPAC name is [(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
PubChem CID140958213
Molecular FormulaC29H52O6S
Molecular Weight528.80 g/mol
Exact Mass528.35
IUPAC Name[(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
SMILESCC(C)C(CO)(CC[C@@H](C)C1CCC2C3C(O)C[C@H]4C[C@@H](C)CC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O
InChIInChI=1S/C29H52O6S/c1-18(2)29(17-30,35-36(32,33)34)14-10-20(4)22-7-8-23-26-24(11-13-28(22,23)6)27(5)12-9-19(3)15-21(27)16-25(26)31/h18-26,30-31H,7-17H2,1-6H3,(H,32,33,34)/t19-,20+,21+,22?,23?,24?,25?,26?,27-,28+,29?/m0/s1
InChIKeyPHPFRNXCMHLQDC-MGSVTLRNSA-N
XLogP5.88
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.80
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate with MolForge

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Related Compounds

(6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
CID 169258842
4-[(3R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
CID 154516140
(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentane-1-sulfonic acid
CID 126970627
[(6R)-6-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
CID 142637393
N'-(3-aminopropyl)butane-1,4-diamine;[(3R,6R)-3-hydroxy-6-[(5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
CID 87103614
tert-butyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54372972
tert-butyl 4-[(10S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 91296672
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 90142459
(3R,17R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 59305823
(5R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70908229
(3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
CID 153313883
methyl 4-[7-(hydroxymethylamino)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 163720854

Frequently Asked Questions

What is the IUPAC name of [(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate?
The IUPAC name of [(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate (CID 140958213) is [(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate?
The canonical SMILES for [(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate is CC(C)C(CO)(CC[C@@H](C)C1CCC2C3C(O)C[C@H]4C[C@@H](C)CC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O.
What is the InChIKey of [(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate?
The InChIKey is PHPFRNXCMHLQDC-MGSVTLRNSA-N. The full InChI is InChI=1S/C29H52O6S/c1-18(2)29(17-30,35-36(32,33)34)14-10-20(4)22-7-8-23-26-24(11-13-28(22,23)6)27(5)12-9-19(3)15-21(27)16-25(26)31/h18-26,30-31H,7-17H2,1-6H3,(H,32,33,34)/t19-,20+,21+,22?,23?,24?,25?,26?,27-,28+,29?/m0/s1.
What are the key properties of [(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate?
[(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate has a molecular weight of 528.80 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-3-(hydroxymethyl)-6-[(3S,5R,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate is sourced from PubChem (CID 140958213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).