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

C25H39NO4 — CID 160770193

IUPAC(3R,5S,9S,10R,13S,14S,17S)-10-(2-hydroxyethyl)-17-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@]1(O)CC[C@@]2(CCO)[C@@H](CCC3[C@@H]4CC[C@H](c5cc(CO)on5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C25H39NO4/c1-23(29)9-10-25(11-12-27)16(14-23)3-4-18-19-5-6-21(22-13-17(15-28)30-26-22)24(19,2)8-7-20(18)25/h13,16,18-21,27-29H,3-12,14-15H2,1-2H3/t16-,18?,19-,20-,21+,23+,24-,25+/m0/s1
InChIKeyHPMMJVKUTGCZQE-CKLVIDRHSA-N
MW417.59 g/mol
LogP4.41
Rot. Bonds4

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

(3R,5S,9S,10R,13S,14S,17S)-10-(2-hydroxyethyl)-17-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 160770193) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is (3R,5S,9S,10R,13S,14S,17S)-10-(2-hydroxyethyl)-17-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5S,9S,10R,13S,14S,17S)-10-(2-hydroxyethyl)-17-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID160770193
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name(3R,5S,9S,10R,13S,14S,17S)-10-(2-hydroxyethyl)-17-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@]1(O)CC[C@@]2(CCO)[C@@H](CCC3[C@@H]4CC[C@H](c5cc(CO)on5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C25H39NO4/c1-23(29)9-10-25(11-12-27)16(14-23)3-4-18-19-5-6-21(22-13-17(15-28)30-26-22)24(19,2)8-7-20(18)25/h13,16,18-21,27-29H,3-12,14-15H2,1-2H3/t16-,18?,19-,20-,21+,23+,24-,25+/m0/s1
InChIKeyHPMMJVKUTGCZQE-CKLVIDRHSA-N
XLogP4.41
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,5S,9S,10R,13S,14S,17S)-10-(2-hydroxyethyl)-17-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3,13-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,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 86719951
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 134237688
(3R,10S,13S,17S)-17-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-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 71251249
(3R,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 71246953
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 122471545
[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(3-methylphenyl)methanone
CID 170199863
1-[(3R,5R,8S,9S,10R,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 138660891
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 122471553
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 122471550
(3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146659863
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(6-methoxyindazol-2-yl)ethanone
CID 134243442
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(6-methylpyrazolo[4,3-b]pyridin-2-yl)ethanone
CID 122471590

Frequently Asked Questions

What is the IUPAC name of (3R,5S,9S,10R,13S,14S,17S)-10-(2-hydroxyethyl)-17-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5S,9S,10R,13S,14S,17S)-10-(2-hydroxyethyl)-17-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 160770193) is (3R,5S,9S,10R,13S,14S,17S)-10-(2-hydroxyethyl)-17-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3,13-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 (3R,5S,9S,10R,13S,14S,17S)-10-(2-hydroxyethyl)-17-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5S,9S,10R,13S,14S,17S)-10-(2-hydroxyethyl)-17-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C[C@@]1(O)CC[C@@]2(CCO)[C@@H](CCC3[C@@H]4CC[C@H](c5cc(CO)on5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (3R,5S,9S,10R,13S,14S,17S)-10-(2-hydroxyethyl)-17-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is HPMMJVKUTGCZQE-CKLVIDRHSA-N. The full InChI is InChI=1S/C25H39NO4/c1-23(29)9-10-25(11-12-27)16(14-23)3-4-18-19-5-6-21(22-13-17(15-28)30-26-22)24(19,2)8-7-20(18)25/h13,16,18-21,27-29H,3-12,14-15H2,1-2H3/t16-,18?,19-,20-,21+,23+,24-,25+/m0/s1.
What are the key properties of (3R,5S,9S,10R,13S,14S,17S)-10-(2-hydroxyethyl)-17-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5S,9S,10R,13S,14S,17S)-10-(2-hydroxyethyl)-17-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3,13-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 417.59 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,9S,10R,13S,14S,17S)-10-(2-hydroxyethyl)-17-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3,13-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 160770193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).