(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C21H30O3 — CID 11056619

IUPAC(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC1(C)C[C@@]2(CO)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H30O3/c1-19(2)11-21(12-22)13(10-18(19)24)4-5-14-15-6-7-17(23)20(15,3)9-8-16(14)21/h10,14-16,22H,4-9,11-12H2,1-3H3/t14-,15-,16-,20-,21+/m0/s1
InChIKeyLVSGBVPHXWHENJ-KUVPCWQVSA-N
MW330.47 g/mol
LogP3.70
Rot. Bonds1

About (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 11056619) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID11056619
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC1(C)C[C@@]2(CO)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H30O3/c1-19(2)11-21(12-22)13(10-18(19)24)4-5-14-15-6-7-17(23)20(15,3)9-8-16(14)21/h10,14-16,22H,4-9,11-12H2,1-3H3/t14-,15-,16-,20-,21+/m0/s1
InChIKeyLVSGBVPHXWHENJ-KUVPCWQVSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(2R,8R,9S,10S,13S,14S)-2-hydroxy-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 14779106
(2R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10990722
acetic acid;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86734750
(8R,9S,10S,13S,14S)-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 25240601
(8R,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 54293074
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,3'-dithiolane]-17-one
CID 88792862
(1S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70584008
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
2,2-bis(hydroxymethyl)propane-1,3-diol;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174798854
(8R,9S,10S,13S,14S)-13-methyl-10-[(methylideneamino)methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22844808
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2-dimethylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 88794782

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 11056619) is (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is CC1(C)C[C@@]2(CO)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is LVSGBVPHXWHENJ-KUVPCWQVSA-N. The full InChI is InChI=1S/C21H30O3/c1-19(2)11-21(12-22)13(10-18(19)24)4-5-14-15-6-7-17(23)20(15,3)9-8-16(14)21/h10,14-16,22H,4-9,11-12H2,1-3H3/t14-,15-,16-,20-,21+/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 330.47 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 11056619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).