(3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C22H38O3 — CID 142612924

IUPAC(3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOC[C@]12CC[C@@H]3C4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(C)O
InChIInChI=1S/C22H38O3/c1-14(23)19-6-7-20-18-5-4-15-12-21(2,24)10-8-16(15)17(18)9-11-22(19,20)13-25-3/h14-20,23-24H,4-13H2,1-3H3/t14?,15-,16?,17-,18-,19-,20+,21-,22+/m1/s1
InChIKeyPZVXHSLEOIYELE-HZHAOMOKSA-N
MW350.54 g/mol
LogP4.01
Rot. Bonds3

About (3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 142612924) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID142612924
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name(3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOC[C@]12CC[C@@H]3C4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(C)O
InChIInChI=1S/C22H38O3/c1-14(23)19-6-7-20-18-5-4-15-12-21(2,24)10-8-16(15)17(18)9-11-22(19,20)13-25-3/h14-20,23-24H,4-13H2,1-3H3/t14?,15-,16?,17-,18-,19-,20+,21-,22+/m1/s1
InChIKeyPZVXHSLEOIYELE-HZHAOMOKSA-N
XLogP4.01
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

1-[(3R,5R,8R,9R,10S,13R,14S,17S)-3-hydroxy-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 155669365
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659382
methyl (4R)-4-[(3S,5S,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 139401253
(3R,5R,8R,9R,10S,13S,14S,17S)-17-(4-butoxy-1-hydroxybutyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168794300
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-3-phenylmethoxy-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 155350082
(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 153422632
(3R,8R,9R,10S,13S,14S,17S)-17-(hydroxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146297452
(3R,5R,8R,9R,13S,14S,17S)-17-(hydroxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163555255
(3R,5S,8R,9R,10S,13S,14S,17R)-3,13-dimethyl-17-[(2R)-1-(triazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146628576
(3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163383690
(2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol
CID 155396202
(3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 174140038

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 142612924) is (3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is COC[C@]12CC[C@@H]3C4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(C)O.
What is the InChIKey of (3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is PZVXHSLEOIYELE-HZHAOMOKSA-N. The full InChI is InChI=1S/C22H38O3/c1-14(23)19-6-7-20-18-5-4-15-12-21(2,24)10-8-16(15)17(18)9-11-22(19,20)13-25-3/h14-20,23-24H,4-13H2,1-3H3/t14?,15-,16?,17-,18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 350.54 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 142612924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).