(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

C19H26O4 — CID 14779106

IUPAC(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
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@@]43CO)[C@@H]1CCC2=O
InChIInChI=1S/C19H26O4/c1-18-7-6-14-12(13(18)4-5-17(18)23)3-2-11-8-15(21)16(22)9-19(11,14)10-20/h8,12-14,16,20,22H,2-7,9-10H2,1H3/t12-,13-,14-,16+,18-,19+/m0/s1
InChIKeyBTCJAWKIGNCJSN-LEUWAPGVSA-N
MW318.41 g/mol
LogP2.03
Rot. Bonds1

About (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

(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 (PubChem CID 14779106) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14779106
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(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
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@@]43CO)[C@@H]1CCC2=O
InChIInChI=1S/C19H26O4/c1-18-7-6-14-12(13(18)4-5-17(18)23)3-2-11-8-15(21)16(22)9-19(11,14)10-20/h8,12-14,16,20,22H,2-7,9-10H2,1H3/t12-,13-,14-,16+,18-,19+/m0/s1
InChIKeyBTCJAWKIGNCJSN-LEUWAPGVSA-N
XLogP2.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 4998366
(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
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
(2R,8R,9S,10R,13S,14S)-10,13-dimethyl-2-sulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 14408590
(2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 101378166
(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
(3S,8R,9R,10R,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7107315
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@@]43CO)[C@@H]1CCC2=O.
What is the InChIKey of (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?
The InChIKey is BTCJAWKIGNCJSN-LEUWAPGVSA-N. The full InChI is InChI=1S/C19H26O4/c1-18-7-6-14-12(13(18)4-5-17(18)23)3-2-11-8-15(21)16(22)9-19(11,14)10-20/h8,12-14,16,20,22H,2-7,9-10H2,1H3/t12-,13-,14-,16+,18-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 318.41 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 14779106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).