2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid

C23H34O5 — CID 90753550

IUPAC2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)(CC(=O)O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H34O5/c1-14(24)23(28)9-7-18-16-5-4-15-12-22(27,13-19(25)26)11-10-20(15,2)17(16)6-8-21(18,23)3/h10-11,15-18,27-28H,4-9,12-13H2,1-3H3,(H,25,26)/t15?,16-,17+,18+,20+,21+,22?,23+/m1/s1
InChIKeyYSQNLANOTXXVIG-XOOZRVMKSA-N
MW390.52 g/mol
LogP3.33
Rot. Bonds3

About 2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid

2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid (PubChem CID 90753550) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid
PubChem CID90753550
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)(CC(=O)O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H34O5/c1-14(24)23(28)9-7-18-16-5-4-15-12-22(27,13-19(25)26)11-10-20(15,2)17(16)6-8-21(18,23)3/h10-11,15-18,27-28H,4-9,12-13H2,1-3H3,(H,25,26)/t15?,16-,17+,18+,20+,21+,22?,23+/m1/s1
InChIKeyYSQNLANOTXXVIG-XOOZRVMKSA-N
XLogP3.33
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid with MolForge

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Related Compounds

2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 70562506
1-[(3R,5R,9R,10S,13S,14S,17R)-3,17-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 147188192
2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 22819510
1-[(3R,5R,8R,9R,10S,13S,14S,17R)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 167349833
(17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 4003336
[2-[(5S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 46397451
2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 172916852
(8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91291163
(5R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54439846
[(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 154336258
(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
(5S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
CID 45043975

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The IUPAC name of 2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid (CID 90753550) is 2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid.
What is the SMILES notation for 2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The canonical SMILES for 2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)(CC(=O)O)C=C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The InChIKey is YSQNLANOTXXVIG-XOOZRVMKSA-N. The full InChI is InChI=1S/C23H34O5/c1-14(24)23(28)9-7-18-16-5-4-15-12-22(27,13-19(25)26)11-10-20(15,2)17(16)6-8-21(18,23)3/h10-11,15-18,27-28H,4-9,12-13H2,1-3H3,(H,25,26)/t15?,16-,17+,18+,20+,21+,22?,23+/m1/s1.
What are the key properties of 2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid?
2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid has a molecular weight of 390.52 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-yl]acetic acid is sourced from PubChem (CID 90753550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).