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

C27H48O7 — CID 162940258

IUPAC(3S,5R,6R,8R,9S,10R,13R,14R,15R,16R,17R)-17-[(2R,6R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol
SMILESC[C@H](CCC[C@@](C)(O)CO)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H48O7/c1-15(6-5-9-24(2,33)14-28)20-22(31)23(32)21-17-12-19(30)27(34)13-16(29)7-11-26(27,4)18(17)8-10-25(20,21)3/h15-23,28-34H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22-,23-,24-,25-,26-,27+/m1/s1
InChIKeyXQZWAPPIEMVQLG-YCLTXXRUSA-N
MW484.67 g/mol
LogP1.58
Rot. Bonds6

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

(3S,5R,6R,8R,9S,10R,13R,14R,15R,16R,17R)-17-[(2R,6R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol (PubChem CID 162940258) has the molecular formula C27H48O7 and a molecular weight of 484.67 g/mol. Its IUPAC name is (3S,5R,6R,8R,9S,10R,13R,14R,15R,16R,17R)-17-[(2R,6R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol.

Molecular Properties

Compound Name(3S,5R,6R,8R,9S,10R,13R,14R,15R,16R,17R)-17-[(2R,6R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol
PubChem CID162940258
Molecular FormulaC27H48O7
Molecular Weight484.67 g/mol
Exact Mass484.34
IUPAC Name(3S,5R,6R,8R,9S,10R,13R,14R,15R,16R,17R)-17-[(2R,6R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol
SMILESC[C@H](CCC[C@@](C)(O)CO)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H48O7/c1-15(6-5-9-24(2,33)14-28)20-22(31)23(32)21-17-12-19(30)27(34)13-16(29)7-11-26(27,4)18(17)8-10-25(20,21)3/h15-23,28-34H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22-,23-,24-,25-,26-,27+/m1/s1
InChIKeyXQZWAPPIEMVQLG-YCLTXXRUSA-N
XLogP1.58
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 51.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3S,5R,6R,8R,9R,10R,13R,14R,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol
CID 163045927
17-(6,7-dihydroxy-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]phenanthrene-3,6,15,16-tetrol
CID 162967991
[(2S,3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
CID 162866530
[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,16-tetrahydroxy-17-[(2R,6R)-7-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 162853196
(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid
CID 101422154
[(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate
CID 163153769
17-(6,7-dihydroxy-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-triol
CID 14632851
(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,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
(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
(3S,5S,6S,10R,13R)-17-[(2R,5S)-6-hydroxy-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-triol
CID 23428176

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,8R,9S,10R,13R,14R,15R,16R,17R)-17-[(2R,6R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol?
The IUPAC name of (3S,5R,6R,8R,9S,10R,13R,14R,15R,16R,17R)-17-[(2R,6R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol (CID 162940258) is (3S,5R,6R,8R,9S,10R,13R,14R,15R,16R,17R)-17-[(2R,6R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol.
What is the SMILES notation for (3S,5R,6R,8R,9S,10R,13R,14R,15R,16R,17R)-17-[(2R,6R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol?
The canonical SMILES for (3S,5R,6R,8R,9S,10R,13R,14R,15R,16R,17R)-17-[(2R,6R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol is C[C@H](CCC[C@@](C)(O)CO)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3S,5R,6R,8R,9S,10R,13R,14R,15R,16R,17R)-17-[(2R,6R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol?
The InChIKey is XQZWAPPIEMVQLG-YCLTXXRUSA-N. The full InChI is InChI=1S/C27H48O7/c1-15(6-5-9-24(2,33)14-28)20-22(31)23(32)21-17-12-19(30)27(34)13-16(29)7-11-26(27,4)18(17)8-10-25(20,21)3/h15-23,28-34H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22-,23-,24-,25-,26-,27+/m1/s1.
What are the key properties of (3S,5R,6R,8R,9S,10R,13R,14R,15R,16R,17R)-17-[(2R,6R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol?
(3S,5R,6R,8R,9S,10R,13R,14R,15R,16R,17R)-17-[(2R,6R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol has a molecular weight of 484.67 g/mol, XLogP of 1.58, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R,8R,9S,10R,13R,14R,15R,16R,17R)-17-[(2R,6R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol is sourced from PubChem (CID 162940258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).