(3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol

C27H48O6 — CID 162931107

IUPAC(3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol
SMILESCC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@@H]1[C@@]2(O)C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C
InChIInChI=1S/C27H48O6/c1-15(2)19(29)7-6-16(3)18-12-20(30)23-24(18,4)10-9-21-25(5)11-8-17(28)13-27(25,33)22(31)14-26(21,23)32/h15-23,28-33H,6-14H2,1-5H3/t16-,17+,18-,19+,20+,21+,22-,23+,24-,25-,26+,27+/m1/s1
InChIKeyGMHJKHUMUUXXMX-BACSQOFDSA-N
MW468.68 g/mol
LogP2.61
Rot. Bonds5

About (3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol

(3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol (PubChem CID 162931107) has the molecular formula C27H48O6 and a molecular weight of 468.68 g/mol. Its IUPAC name is (3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol.

Molecular Properties

Compound Name(3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol
PubChem CID162931107
Molecular FormulaC27H48O6
Molecular Weight468.68 g/mol
Exact Mass468.35
IUPAC Name(3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol
SMILESCC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@@H]1[C@@]2(O)C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C
InChIInChI=1S/C27H48O6/c1-15(2)19(29)7-6-16(3)18-12-20(30)23-24(18,4)10-9-21-25(5)11-8-17(28)13-27(25,33)22(31)14-26(21,23)32/h15-23,28-33H,6-14H2,1-5H3/t16-,17+,18-,19+,20+,21+,22-,23+,24-,25-,26+,27+/m1/s1
InChIKeyGMHJKHUMUUXXMX-BACSQOFDSA-N
XLogP2.61
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 52.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol with MolForge

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Related Compounds

[(E,5R)-5-[(3S,5R,6R,8S,10R,13R,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhex-3-enyl] hydrogen sulfate
CID 163182699
(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol
CID 11799880
[(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10580773
17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol
CID 162946705
[(3S,5R,6R,10R,13R,15S,17R)-3,5,6-trihydroxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate
CID 10459700
(3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
CID 44566288
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol
CID 174856038
(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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 23426122
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 135212131
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170101122
(3S,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
CID 162848731
(3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
CID 42617932

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol?
The IUPAC name of (3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol (CID 162931107) is (3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol.
What is the SMILES notation for (3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol?
The canonical SMILES for (3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol is CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@@H]1[C@@]2(O)C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C.
What is the InChIKey of (3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol?
The InChIKey is GMHJKHUMUUXXMX-BACSQOFDSA-N. The full InChI is InChI=1S/C27H48O6/c1-15(2)19(29)7-6-16(3)18-12-20(30)23-24(18,4)10-9-21-25(5)11-8-17(28)13-27(25,33)22(31)14-26(21,23)32/h15-23,28-33H,6-14H2,1-5H3/t16-,17+,18-,19+,20+,21+,22-,23+,24-,25-,26+,27+/m1/s1.
What are the key properties of (3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol?
(3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol has a molecular weight of 468.68 g/mol, XLogP of 2.61, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol is sourced from PubChem (CID 162931107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).