(7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione

C21H28O5 — CID 70926281

IUPAC(7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3[C@H](O)C(=O)C4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H28O5/c1-11(22)21(26)9-6-14-16-13(5-8-20(14,21)3)19(2)7-4-12(23)10-15(19)17(24)18(16)25/h4,7,13-16,18,25-26H,5-6,8-10H2,1-3H3/t13-,14-,15?,16+,18-,19+,20-,21-/m0/s1
InChIKeyHYISVWACUWSVGU-RZBUQLHESA-N
MW360.45 g/mol
LogP1.84
Rot. Bonds1

About (7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione

(7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione (PubChem CID 70926281) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione.

Molecular Properties

Compound Name(7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione
PubChem CID70926281
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3[C@H](O)C(=O)C4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H28O5/c1-11(22)21(26)9-6-14-16-13(5-8-20(14,21)3)19(2)7-4-12(23)10-15(19)17(24)18(16)25/h4,7,13-16,18,25-26H,5-6,8-10H2,1-3H3/t13-,14-,15?,16+,18-,19+,20-,21-/m0/s1
InChIKeyHYISVWACUWSVGU-RZBUQLHESA-N
XLogP1.84
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione with MolForge

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Related Compounds

(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,17-dihydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7-dione
CID 70926349
(6S,7S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,7,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70926422
2-[(7R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid
CID 67999227
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione
CID 70926703
(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one
CID 70926614
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 70018719
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11872534
(6S,10R,13S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10248120
(8S,9R,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11871384
(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15291378
(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67753110
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70233167

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione?
The IUPAC name of (7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione (CID 70926281) is (7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione.
What is the SMILES notation for (7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione?
The canonical SMILES for (7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3[C@H](O)C(=O)C4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione?
The InChIKey is HYISVWACUWSVGU-RZBUQLHESA-N. The full InChI is InChI=1S/C21H28O5/c1-11(22)21(26)9-6-14-16-13(5-8-20(14,21)3)19(2)7-4-12(23)10-15(19)17(24)18(16)25/h4,7,13-16,18,25-26H,5-6,8-10H2,1-3H3/t13-,14-,15?,16+,18-,19+,20-,21-/m0/s1.
What are the key properties of (7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione?
(7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione has a molecular weight of 360.45 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione is sourced from PubChem (CID 70926281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).