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

C28H50O3 — CID 125030351

IUPAC(3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol
SMILESCC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3C[C@@H](O)[C@@]12O
InChIInChI=1S/C28H50O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-27(22,6)14-12-24-26(5)13-11-21(29)15-20(26)16-25(30)28(23,24)31/h17-25,29-31H,7-16H2,1-6H3/t18-,19+,20+,21-,22-,23+,24+,25+,26-,27+,28-/m0/s1
InChIKeyFAPHQSDVQKULBQ-BDGKLSPPSA-N
MW434.71 g/mol
LogP5.80
Rot. Bonds5

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

(3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol (PubChem CID 125030351) has the molecular formula C28H50O3 and a molecular weight of 434.71 g/mol. Its IUPAC name is (3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol.

Molecular Properties

Compound Name(3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol
PubChem CID125030351
Molecular FormulaC28H50O3
Molecular Weight434.71 g/mol
Exact Mass434.38
IUPAC Name(3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol
SMILESCC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3C[C@@H](O)[C@@]12O
InChIInChI=1S/C28H50O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-27(22,6)14-12-24-26(5)13-11-21(29)15-20(26)16-25(30)28(23,24)31/h17-25,29-31H,7-16H2,1-6H3/t18-,19+,20+,21-,22-,23+,24+,25+,26-,27+,28-/m0/s1
InChIKeyFAPHQSDVQKULBQ-BDGKLSPPSA-N
XLogP5.80
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S,5S,8S,9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,8-diol
CID 10047661
(5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol
CID 125031526
(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 170205105
(3R,5S,8R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-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 125029996
(3R,5S)-17-(5,6-dimethylheptan-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 23425988
(3S,8R,10S,13R)-17-[(5R)-5,6-dimethylheptan-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 46783688
(3R,5R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-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 91750284
(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66739311
(3R,5R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162948478
3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde
CID 162885820
(1R,3R,5R,7S,10S,11R,14R,15R,18R)-10,14-dimethyl-15-[(2R)-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-ol
CID 129011073
(5S,11R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 45044460

Frequently Asked Questions

What is the IUPAC name of (3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol?
The IUPAC name of (3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol (CID 125030351) is (3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol.
What is the SMILES notation for (3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol?
The canonical SMILES for (3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol is CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3C[C@@H](O)[C@@]12O.
What is the InChIKey of (3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol?
The InChIKey is FAPHQSDVQKULBQ-BDGKLSPPSA-N. The full InChI is InChI=1S/C28H50O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-27(22,6)14-12-24-26(5)13-11-21(29)15-20(26)16-25(30)28(23,24)31/h17-25,29-31H,7-16H2,1-6H3/t18-,19+,20+,21-,22-,23+,24+,25+,26-,27+,28-/m0/s1.
What are the key properties of (3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol?
(3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol has a molecular weight of 434.71 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol is sourced from PubChem (CID 125030351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).