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

C21H32O4 — CID 167586188

IUPAC(3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILESC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]32)C1
InChIInChI=1S/C21H32O4/c1-20(25)8-7-13-12(9-20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)10-17(23)19(13)14/h12-16,19,22,25H,3-11H2,1-2H3/t12-,13-,14-,15-,16+,19+,20+,21-/m0/s1
InChIKeyRZLNMTXFLITCHL-VAFZGWAHSA-N
MW348.48 g/mol
LogP2.75
Rot. Bonds2

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

(3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (PubChem CID 167586188) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
PubChem CID167586188
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILESC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]32)C1
InChIInChI=1S/C21H32O4/c1-20(25)8-7-13-12(9-20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)10-17(23)19(13)14/h12-16,19,22,25H,3-11H2,1-2H3/t12-,13-,14-,15-,16+,19+,20+,21-/m0/s1
InChIKeyRZLNMTXFLITCHL-VAFZGWAHSA-N
XLogP2.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of (3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (CID 167586188) is (3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for (3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is C[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]32)C1.
What is the InChIKey of (3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is RZLNMTXFLITCHL-VAFZGWAHSA-N. The full InChI is InChI=1S/C21H32O4/c1-20(25)8-7-13-12(9-20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)10-17(23)19(13)14/h12-16,19,22,25H,3-11H2,1-2H3/t12-,13-,14-,15-,16+,19+,20+,21-/m0/s1.
What are the key properties of (3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
(3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 348.48 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 167586188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).