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

C23H32O5 — CID 67999227

IUPAC2-[(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
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3[C@@H](CC(=O)O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O5/c1-13(24)23(28)9-6-18-20-14(11-19(26)27)10-15-12-16(25)4-7-21(15,2)17(20)5-8-22(18,23)3/h12,14,17-18,20,28H,4-11H2,1-3H3,(H,26,27)/t14-,17+,18+,20-,21+,22+,23+/m1/s1
InChIKeyAECQIRNVHINZFH-KSJIGVLVSA-N
MW388.50 g/mol
LogP3.54
Rot. Bonds3

About 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

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 (PubChem CID 67999227) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID67999227
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name2-[(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
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3[C@@H](CC(=O)O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O5/c1-13(24)23(28)9-6-18-20-14(11-19(26)27)10-15-12-16(25)4-7-21(15,2)17(20)5-8-22(18,23)3/h12,14,17-18,20,28H,4-11H2,1-3H3,(H,26,27)/t14-,17+,18+,20-,21+,22+,23+/m1/s1
InChIKeyAECQIRNVHINZFH-KSJIGVLVSA-N
XLogP3.54
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

3-[(7R,8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 6604899
3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 20638078
(7S,8R,9S,10R,13S,14S,15R,17R)-17-acetyl-7,15,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14302945
(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
3-[(7R,8R,9S,10R,13S,14S,17R)-7-(3-chloropropyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70517961
3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid
CID 142417137
10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile
CID 20743364
(17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 24944350
(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
(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
methyl 17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 530049
acetic acid;(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174483715

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3[C@@H](CC(=O)O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is AECQIRNVHINZFH-KSJIGVLVSA-N. The full InChI is InChI=1S/C23H32O5/c1-13(24)23(28)9-6-18-20-14(11-19(26)27)10-15-12-16(25)4-7-21(15,2)17(20)5-8-22(18,23)3/h12,14,17-18,20,28H,4-11H2,1-3H3,(H,26,27)/t14-,17+,18+,20-,21+,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 388.50 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67999227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).