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

C21H30O3 — CID 139591693

IUPAC(3R,5S,9R,10R,13S,14R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(=O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h11,13,15-18,23H,4-10H2,1-3H3/t13-,15-,16+,17+,18-,20-,21-/m1/s1
InChIKeyITQQYFJOUPZZSQ-RNXNTLDPSA-N
MW330.47 g/mol
LogP3.69
Rot. Bonds1

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

(3R,5S,9R,10R,13S,14R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 139591693) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (3R,5S,9R,10R,13S,14R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3R,5S,9R,10R,13S,14R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
PubChem CID139591693
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(3R,5S,9R,10R,13S,14R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(=O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h11,13,15-18,23H,4-10H2,1-3H3/t13-,15-,16+,17+,18-,20-,21-/m1/s1
InChIKeyITQQYFJOUPZZSQ-RNXNTLDPSA-N
XLogP3.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,9R,10R,13S,14R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (3R,5S,9R,10R,13S,14R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (CID 139591693) is (3R,5S,9R,10R,13S,14R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3R,5S,9R,10R,13S,14R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3R,5S,9R,10R,13S,14R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one is CC(=O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5S,9R,10R,13S,14R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is ITQQYFJOUPZZSQ-RNXNTLDPSA-N. The full InChI is InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h11,13,15-18,23H,4-10H2,1-3H3/t13-,15-,16+,17+,18-,20-,21-/m1/s1.
What are the key properties of (3R,5S,9R,10R,13S,14R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
(3R,5S,9R,10R,13S,14R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 330.47 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,9R,10R,13S,14R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 139591693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).