(8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C42H58O4 — CID 57123784

IUPAC(8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(C5=CC(=O)CC6CC[C@H]7[C@@H]8CC[C@H](C(C)=O)[C@@]8(C)CC[C@@H]7[C@@]56C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C42H58O4/c1-23(43)29-11-13-31-27-9-10-35-38(37(46)17-20-41(35,5)33(27)15-18-39(29,31)3)36-22-26(45)21-25-7-8-28-32-14-12-30(24(2)44)40(32,4)19-16-34(28)42(25,36)6/h22,25,27-34H,7-21H2,1-6H3/t25?,27-,28-,29+,30+,31-,32-,33-,34-,39+,40+,41+,42-/m0/s1
InChIKeyBZOPBPMBOZAKQZ-AVTBQVJPSA-N
MW626.92 g/mol
LogP9.06
Rot. Bonds3

About (8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57123784) has the molecular formula C42H58O4 and a molecular weight of 626.92 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID57123784
Molecular FormulaC42H58O4
Molecular Weight626.92 g/mol
Exact Mass626.43
IUPAC Name(8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(C5=CC(=O)CC6CC[C@H]7[C@@H]8CC[C@H](C(C)=O)[C@@]8(C)CC[C@@H]7[C@@]56C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C42H58O4/c1-23(43)29-11-13-31-27-9-10-35-38(37(46)17-20-41(35,5)33(27)15-18-39(29,31)3)36-22-26(45)21-25-7-8-28-32-14-12-30(24(2)44)40(32,4)19-16-34(28)42(25,36)6/h22,25,27-34H,7-21H2,1-6H3/t25?,27-,28-,29+,30+,31-,32-,33-,34-,39+,40+,41+,42-/m0/s1
InChIKeyBZOPBPMBOZAKQZ-AVTBQVJPSA-N
XLogP9.06
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.92
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17S)-17-acetyl-4-bromo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10691953
(9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile
CID 134970664
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8R,9R,10S,13S,14S)-1-[(8S,9R,10S,13S,14S)-10-(dihydroxymethyl)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
CID 57224738
3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid
CID 87844175
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-[4-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]oxy]phenoxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrate
CID 90341450
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 90702894

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 57123784) is (8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(C5=CC(=O)CC6CC[C@H]7[C@@H]8CC[C@H](C(C)=O)[C@@]8(C)CC[C@@H]7[C@@]56C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BZOPBPMBOZAKQZ-AVTBQVJPSA-N. The full InChI is InChI=1S/C42H58O4/c1-23(43)29-11-13-31-27-9-10-35-38(37(46)17-20-41(35,5)33(27)15-18-39(29,31)3)36-22-26(45)21-25-7-8-28-32-14-12-30(24(2)44)40(32,4)19-16-34(28)42(25,36)6/h22,25,27-34H,7-21H2,1-6H3/t25?,27-,28-,29+,30+,31-,32-,33-,34-,39+,40+,41+,42-/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 626.92 g/mol, XLogP of 9.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57123784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).