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

C24H42O4 — CID 146659483

IUPAC(3R,5R,8S,9S,10S,11R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol
SMILESCOC[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C(C)CO)CC[C@@H]32)C1
InChIInChI=1S/C24H42O4/c1-15(13-25)18-7-8-19-17-6-5-16-11-24(27,14-28-4)10-9-22(16,2)21(17)20(26)12-23(18,19)3/h15-21,25-27H,5-14H2,1-4H3/t15?,16-,17+,18-,19+,20-,21-,22+,23-,24-/m1/s1
InChIKeyBKZZCQJUEPLBRR-QFMBMWQASA-N
MW394.60 g/mol
LogP3.62
Rot. Bonds4

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

(3R,5R,8S,9S,10S,11R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol (PubChem CID 146659483) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is (3R,5R,8S,9S,10S,11R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol.

Molecular Properties

Compound Name(3R,5R,8S,9S,10S,11R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol
PubChem CID146659483
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name(3R,5R,8S,9S,10S,11R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol
SMILESCOC[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C(C)CO)CC[C@@H]32)C1
InChIInChI=1S/C24H42O4/c1-15(13-25)18-7-8-19-17-6-5-16-11-24(27,14-28-4)10-9-22(16,2)21(17)20(26)12-23(18,19)3/h15-21,25-27H,5-14H2,1-4H3/t15?,16-,17+,18-,19+,20-,21-,22+,23-,24-/m1/s1
InChIKeyBKZZCQJUEPLBRR-QFMBMWQASA-N
XLogP3.62
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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,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
(3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 162570978
(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
(3S,5S,8S,9S,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 22294405
(3R,5S,8S,9R,10S,11R,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]phenanthrene-3,11-diol
CID 125032195
(3R,5S,8S,10S,13S,17S)-10-ethyl-17-(1-hydroxyethyl)-3-(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 142612868
(3S,5S,8R,9R,10S,11S,13S,14R,17R)-17-[(1R)-1-hydroxyethyl]-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 124914833
methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,13R,14R,17S)-3-acetyloxy-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125030299
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one
CID 101423977
(3R,5R,8R,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146660049
(3R,5S,9R,13S,14S)-3-(ethoxymethyl)-17-(1-hydroxypropan-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163521426

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S,9S,10S,11R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol?
The IUPAC name of (3R,5R,8S,9S,10S,11R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol (CID 146659483) is (3R,5R,8S,9S,10S,11R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol.
What is the SMILES notation for (3R,5R,8S,9S,10S,11R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol?
The canonical SMILES for (3R,5R,8S,9S,10S,11R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol is COC[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C(C)CO)CC[C@@H]32)C1.
What is the InChIKey of (3R,5R,8S,9S,10S,11R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol?
The InChIKey is BKZZCQJUEPLBRR-QFMBMWQASA-N. The full InChI is InChI=1S/C24H42O4/c1-15(13-25)18-7-8-19-17-6-5-16-11-24(27,14-28-4)10-9-22(16,2)21(17)20(26)12-23(18,19)3/h15-21,25-27H,5-14H2,1-4H3/t15?,16-,17+,18-,19+,20-,21-,22+,23-,24-/m1/s1.
What are the key properties of (3R,5R,8S,9S,10S,11R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol?
(3R,5R,8S,9S,10S,11R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol has a molecular weight of 394.60 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S,9S,10S,11R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol is sourced from PubChem (CID 146659483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).