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

C24H42O3 — CID 169292573

IUPAC(3R,5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxypropan-2-yl)-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(O)C(C)CO)C1
InChIInChI=1S/C24H42O3/c1-4-10-23(26)12-8-18-17(14-23)5-6-20-19(18)7-11-22(3)21(20)9-13-24(22,27)16(2)15-25/h16-21,25-27H,4-15H2,1-3H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+/m1/s1
InChIKeyYPJJDZDUFANNIG-NHYJBKEPSA-N
MW378.60 g/mol
LogP4.53
Rot. Bonds4

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

(3R,5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxypropan-2-yl)-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 169292573) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxypropan-2-yl)-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxypropan-2-yl)-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID169292573
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name(3R,5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxypropan-2-yl)-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(O)C(C)CO)C1
InChIInChI=1S/C24H42O3/c1-4-10-23(26)12-8-18-17(14-23)5-6-20-19(18)7-11-22(3)21(20)9-13-24(22,27)16(2)15-25/h16-21,25-27H,4-15H2,1-3H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+/m1/s1
InChIKeyYPJJDZDUFANNIG-NHYJBKEPSA-N
XLogP4.53
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.60
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxypropan-2-yl)-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxypropan-2-yl)-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 169292573) is (3R,5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxypropan-2-yl)-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxypropan-2-yl)-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxypropan-2-yl)-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is CCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(O)C(C)CO)C1.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxypropan-2-yl)-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is YPJJDZDUFANNIG-NHYJBKEPSA-N. The full InChI is InChI=1S/C24H42O3/c1-4-10-23(26)12-8-18-17(14-23)5-6-20-19(18)7-11-22(3)21(20)9-13-24(22,27)16(2)15-25/h16-21,25-27H,4-15H2,1-3H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxypropan-2-yl)-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
(3R,5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxypropan-2-yl)-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 378.60 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxypropan-2-yl)-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 169292573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).