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

C21H32O2 — CID 162890922

IUPAC(8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@H]1[C@H](O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C21H32O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h11,15-19,23H,4-10,12H2,1-3H3/t15-,16-,17+,18+,19+,20-,21+/m0/s1
InChIKeyMZRQDJIOSWSMMU-KQFCJCSDSA-N
MW316.49 g/mol
LogP4.52
Rot. Bonds1

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

(8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162890922) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID162890922
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@H]1[C@H](O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C21H32O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h11,15-19,23H,4-10,12H2,1-3H3/t15-,16-,17+,18+,19+,20-,21+/m0/s1
InChIKeyMZRQDJIOSWSMMU-KQFCJCSDSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(8S,9S,10R,13S,14S,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69232409
(8R,9S,10R,13S,14S,16S,17S)-16-chloro-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 99574603
(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-16-sulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154385487
(8R,9R,10R,13S,14R,16R,17R)-16-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162867247
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 140996512

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 162890922) is (8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC[C@H]1[C@H](O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MZRQDJIOSWSMMU-KQFCJCSDSA-N. The full InChI is InChI=1S/C21H32O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h11,15-19,23H,4-10,12H2,1-3H3/t15-,16-,17+,18+,19+,20-,21+/m0/s1.
What are the key properties of (8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 316.49 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162890922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).