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

C23H34O5 — CID 91692102

IUPAC[(5R,8R,9S,10S,13R,14R)-17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)=O)=CC(O)[C@@]32O)C1
InChIInChI=1S/C23H34O5/c1-13(24)19-12-20(26)23(27)18-6-5-15-11-16(28-14(2)25)7-9-21(15,3)17(18)8-10-22(19,23)4/h12,15-18,20,26-27H,5-11H2,1-4H3/t15-,16?,17+,18-,20?,21+,22-,23+/m1/s1
InChIKeyNEWHUCRTZBVVFW-HJHWXHNHSA-N
MW390.52 g/mol
LogP3.17
Rot. Bonds2

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

[(5R,8R,9S,10S,13R,14R)-17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 91692102) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [(5R,8R,9S,10S,13R,14R)-17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(5R,8R,9S,10S,13R,14R)-17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID91692102
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name[(5R,8R,9S,10S,13R,14R)-17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)=O)=CC(O)[C@@]32O)C1
InChIInChI=1S/C23H34O5/c1-13(24)19-12-20(26)23(27)18-6-5-15-11-16(28-14(2)25)7-9-21(15,3)17(18)8-10-22(19,23)4/h12,15-18,20,26-27H,5-11H2,1-4H3/t15-,16?,17+,18-,20?,21+,22-,23+/m1/s1
InChIKeyNEWHUCRTZBVVFW-HJHWXHNHSA-N
XLogP3.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11110858
3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 5043208
[(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate
CID 59429258
(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 4521655
(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate
CID 129162581
[(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
CID 59429270
[(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
CID 91553933
[(5S,10R,14S,17R,19S)-6-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate
CID 59429257
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10545349
[(3R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154127885
[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813555

Frequently Asked Questions

What is the IUPAC name of [(5R,8R,9S,10S,13R,14R)-17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(5R,8R,9S,10S,13R,14R)-17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 91692102) is [(5R,8R,9S,10S,13R,14R)-17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(5R,8R,9S,10S,13R,14R)-17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(5R,8R,9S,10S,13R,14R)-17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)=O)=CC(O)[C@@]32O)C1.
What is the InChIKey of [(5R,8R,9S,10S,13R,14R)-17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is NEWHUCRTZBVVFW-HJHWXHNHSA-N. The full InChI is InChI=1S/C23H34O5/c1-13(24)19-12-20(26)23(27)18-6-5-15-11-16(28-14(2)25)7-9-21(15,3)17(18)8-10-22(19,23)4/h12,15-18,20,26-27H,5-11H2,1-4H3/t15-,16?,17+,18-,20?,21+,22-,23+/m1/s1.
What are the key properties of [(5R,8R,9S,10S,13R,14R)-17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(5R,8R,9S,10S,13R,14R)-17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 390.52 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8R,9S,10S,13R,14R)-17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 91692102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).