(2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol

C27H44O7 — CID 23426001

IUPAC(2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
SMILESCC(C)C/C=C/[C@@H](C)[C@H]1CCC2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)[C@H](O)C[C@]4(CO)[C@@]3(O)[C@H](O)C[C@@]21C
InChIInChI=1S/C27H44O7/c1-15(2)6-5-7-16(3)17-8-9-18-19-10-22(31)26(33)12-21(30)20(29)11-25(26,14-28)27(19,34)23(32)13-24(17,18)4/h5,7,10,15-18,20-23,28-34H,6,8-9,11-14H2,1-4H3/b7-5+/t16-,17-,18?,20-,21-,22-,23-,24-,25-,26+,27+/m1/s1
InChIKeyKTHUUFNXXMIJOM-ZOUAOUSSSA-N
MW480.64 g/mol
LogP1.28
Rot. Bonds5

About (2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol

(2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol (PubChem CID 23426001) has the molecular formula C27H44O7 and a molecular weight of 480.64 g/mol. Its IUPAC name is (2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol.

Molecular Properties

Compound Name(2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
PubChem CID23426001
Molecular FormulaC27H44O7
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Name(2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
SMILESCC(C)C/C=C/[C@@H](C)[C@H]1CCC2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)[C@H](O)C[C@]4(CO)[C@@]3(O)[C@H](O)C[C@@]21C
InChIInChI=1S/C27H44O7/c1-15(2)6-5-7-16(3)17-8-9-18-19-10-22(31)26(33)12-21(30)20(29)11-25(26,14-28)27(19,34)23(32)13-24(17,18)4/h5,7,10,15-18,20-23,28-34H,6,8-9,11-14H2,1-4H3/b7-5+/t16-,17-,18?,20-,21-,22-,23-,24-,25-,26+,27+/m1/s1
InChIKeyKTHUUFNXXMIJOM-ZOUAOUSSSA-N
XLogP1.28
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 51.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol with MolForge

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Related Compounds

10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
CID 74052244
(3S,5R,6R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 44566228
13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
CID 163031706
[(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 23425998
2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol
CID 74034361
[(2R,3R,5R,6R,9R,10S,11R,13R,14R,17R)-2,3,5,6,9-pentahydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 162919936
(3S,5R,6R,10R,13R,17R)-17-[(E,2R)-6,7-dimethyloct-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 139584030
(3S,5R,9R,10R,13R,14R,17R)-3,5,9-trihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 11661937
(1S,3S,4R)-4-[(1R,4Z,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 23426246
(3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70410550
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163262037
(3S,5R,6R,9R,10R,13R,14R,17R)-17-[(E,2R)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 163059987

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol?
The IUPAC name of (2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol (CID 23426001) is (2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol.
What is the SMILES notation for (2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol?
The canonical SMILES for (2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol is CC(C)C/C=C/[C@@H](C)[C@H]1CCC2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)[C@H](O)C[C@]4(CO)[C@@]3(O)[C@H](O)C[C@@]21C.
What is the InChIKey of (2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol?
The InChIKey is KTHUUFNXXMIJOM-ZOUAOUSSSA-N. The full InChI is InChI=1S/C27H44O7/c1-15(2)6-5-7-16(3)17-8-9-18-19-10-22(31)26(33)12-21(30)20(29)11-25(26,14-28)27(19,34)23(32)13-24(17,18)4/h5,7,10,15-18,20-23,28-34H,6,8-9,11-14H2,1-4H3/b7-5+/t16-,17-,18?,20-,21-,22-,23-,24-,25-,26+,27+/m1/s1.
What are the key properties of (2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol?
(2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol has a molecular weight of 480.64 g/mol, XLogP of 1.28, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol is sourced from PubChem (CID 23426001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).