(8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol

C28H48O4 — CID 20847785

IUPAC(8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O)C4CC(O)CC[C@]4(CO)[C@@]3(O)CC[C@]12C)C(C)C
InChIInChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)21-8-9-22-23-15-25(31)24-14-20(30)10-11-27(24,16-29)28(23,32)13-12-26(21,22)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3/t19-,20?,21-,22+,23+,24?,25?,26-,27-,28-/m1/s1
InChIKeyIXRQKODUBYDRKP-VUXBERCWSA-N
MW448.69 g/mol
LogP4.69
Rot. Bonds6

About (8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol

(8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol (PubChem CID 20847785) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol
PubChem CID20847785
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name(8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O)C4CC(O)CC[C@]4(CO)[C@@]3(O)CC[C@]12C)C(C)C
InChIInChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)21-8-9-22-23-15-25(31)24-14-20(30)10-11-27(24,16-29)28(23,32)13-12-26(21,22)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3/t19-,20?,21-,22+,23+,24?,25?,26-,27-,28-/m1/s1
InChIKeyIXRQKODUBYDRKP-VUXBERCWSA-N
XLogP4.69
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.69
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol with MolForge

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Related Compounds

(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118201092
(3R,6S,9S,14S)-10,13-dimethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 145050975
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,17R)-3,6-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]pentanoic acid
CID 143500829
(4S)-4-[(3R,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoic acid
CID 11036620
(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoic acid
CID 175255480
4-[(5R,10R,13R)-3,6-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]pentanoic acid
CID 5318383
(4R)-4-[(3R,5R,6S,8S,9R,10R,13R,14R,17R)-3,6-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]pentanoic acid
CID 42552774
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14R,17S)-3,6-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]pentanoic acid
CID 125124363
(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol
CID 21121261
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-13-methyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 163024374
(3S,7R,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 12069908
5-methyl-6-(6-methyl-5-methylideneheptan-2-yl)-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-13,15-diol
CID 74075973

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol?
The IUPAC name of (8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol (CID 20847785) is (8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol.
What is the SMILES notation for (8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol?
The canonical SMILES for (8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol is C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O)C4CC(O)CC[C@]4(CO)[C@@]3(O)CC[C@]12C)C(C)C.
What is the InChIKey of (8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol?
The InChIKey is IXRQKODUBYDRKP-VUXBERCWSA-N. The full InChI is InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)21-8-9-22-23-15-25(31)24-14-20(30)10-11-27(24,16-29)28(23,32)13-12-26(21,22)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3/t19-,20?,21-,22+,23+,24?,25?,26-,27-,28-/m1/s1.
What are the key properties of (8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol?
(8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol has a molecular weight of 448.69 g/mol, XLogP of 4.69, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,9-triol is sourced from PubChem (CID 20847785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).