(3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C28H50O3 — CID 71509104

IUPAC(3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCOC[C@]1(O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CCC(C)(C)O)C3CC[C@H]2C1
InChIInChI=1S/C28H50O3/c1-19(11-13-25(2,3)29)22-9-10-23-21-8-7-20-17-28(30,18-31-6)16-15-26(20,4)24(21)12-14-27(22,23)5/h19-24,29-30H,7-18H2,1-6H3/t19-,20+,21?,22-,23?,24?,26+,27-,28+/m1/s1
InChIKeyGKRKLLOCJSIMQI-ZUVDFNPFSA-N
MW434.71 g/mol
LogP6.21
Rot. Bonds6

About (3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 71509104) has the molecular formula C28H50O3 and a molecular weight of 434.71 g/mol. Its IUPAC name is (3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID71509104
Molecular FormulaC28H50O3
Molecular Weight434.71 g/mol
Exact Mass434.38
IUPAC Name(3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCOC[C@]1(O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CCC(C)(C)O)C3CC[C@H]2C1
InChIInChI=1S/C28H50O3/c1-19(11-13-25(2,3)29)22-9-10-23-21-8-7-20-17-28(30,18-31-6)16-15-26(20,4)24(21)12-14-27(22,23)5/h19-24,29-30H,7-18H2,1-6H3/t19-,20+,21?,22-,23?,24?,26+,27-,28+/m1/s1
InChIKeyGKRKLLOCJSIMQI-ZUVDFNPFSA-N
XLogP6.21
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3R,5S,10S,13R,17R)-3-(fluoromethyl)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 89434221
(3R,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70060312
(3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane
CID 172574902
17-(5-hydroxy-5-methylhexan-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 78091681
(3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154030832
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451625
3,10,13-trimethyl-17-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123574838
(3S,5S,9S,13R,14S,17R)-3-ethyl-17-[(3R)-7-hydroxy-7-methyloctan-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167490506
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451615
(3S,5S,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methyloct-7-en-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 166170891
(1S,2S,5R,8S,11R,12S,15R,16R)-5-ethyl-2,16-dimethyl-15-[(2R,5R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecan-5-ol
CID 167490583
(3S,5S,8R,9S,10S,13R,14S)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170189064

Frequently Asked Questions

What is the IUPAC name of (3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 71509104) is (3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is COC[C@]1(O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CCC(C)(C)O)C3CC[C@H]2C1.
What is the InChIKey of (3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is GKRKLLOCJSIMQI-ZUVDFNPFSA-N. The full InChI is InChI=1S/C28H50O3/c1-19(11-13-25(2,3)29)22-9-10-23-21-8-7-20-17-28(30,18-31-6)16-15-26(20,4)24(21)12-14-27(22,23)5/h19-24,29-30H,7-18H2,1-6H3/t19-,20+,21?,22-,23?,24?,26+,27-,28+/m1/s1.
What are the key properties of (3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 434.71 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 71509104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).