[(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate

C23H34O4 — CID 136898395

IUPAC[(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate
SMILES[2H][C@H](OC(C)=O)[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2([2H])OC(C)=O
InChIInChI=1S/C23H34O4/c1-15(24)26-14-23-12-5-4-6-17(23)7-8-18-19-9-10-21(27-16(2)25)22(19,3)13-11-20(18)23/h7,18-21H,4-6,8-14H2,1-3H3/t18-,19-,20-,21-,22-,23+/m0/s1/i14D,21D/t14-,18-,19-,20-,21-,22-,23+
InChIKeyTVPCVKRZWKHBKO-AMCWPAOZSA-N
MW376.53 g/mol
LogP4.81
Rot. Bonds3

About [(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate

[(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate (PubChem CID 136898395) has the molecular formula C23H34O4 and a molecular weight of 376.53 g/mol. Its IUPAC name is [(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate.

Molecular Properties

Compound Name[(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate
PubChem CID136898395
Molecular FormulaC23H34O4
Molecular Weight376.53 g/mol
Exact Mass376.26
IUPAC Name[(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate
SMILES[2H][C@H](OC(C)=O)[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2([2H])OC(C)=O
InChIInChI=1S/C23H34O4/c1-15(24)26-14-23-12-5-4-6-17(23)7-8-18-19-9-10-21(27-16(2)25)22(19,3)13-11-20(18)23/h7,18-21H,4-6,8-14H2,1-3H3/t18-,19-,20-,21-,22-,23+/m0/s1/i14D,21D/t14-,18-,19-,20-,21-,22-,23+
InChIKeyTVPCVKRZWKHBKO-AMCWPAOZSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate with MolForge

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Related Compounds

[(3S,8R,9S,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 25240054
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159
[(8R,9R,10S,13S,14S)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70605254
[(8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10-[(S)-[tert-butyl(dimethyl)silyl]oxy-deuteriomethyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11455971
10-ethyl-17-methoxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 144653601
[(3S,8R,9S,10S,13S,14S,17S)-17-deuterio-10-[(S)-deuterio(hydroxy)methyl]-17-hydroxy-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 25240051
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 69355057
[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-4,4,13-trimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 22294313
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70604765
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349

Frequently Asked Questions

What is the IUPAC name of [(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate?
The IUPAC name of [(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate (CID 136898395) is [(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate.
What is the SMILES notation for [(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate?
The canonical SMILES for [(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate is [2H][C@H](OC(C)=O)[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2([2H])OC(C)=O.
What is the InChIKey of [(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate?
The InChIKey is TVPCVKRZWKHBKO-AMCWPAOZSA-N. The full InChI is InChI=1S/C23H34O4/c1-15(24)26-14-23-12-5-4-6-17(23)7-8-18-19-9-10-21(27-16(2)25)22(19,3)13-11-20(18)23/h7,18-21H,4-6,8-14H2,1-3H3/t18-,19-,20-,21-,22-,23+/m0/s1/i14D,21D/t14-,18-,19-,20-,21-,22-,23+.
What are the key properties of [(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate?
[(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate has a molecular weight of 376.53 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate is sourced from PubChem (CID 136898395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).