[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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

C52H80O8 — CID 102480013

IUPAC[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H](C(C)/C=C/C(C)[C@H]4CC[C@H]5[C@@H]6CC[C@@H]7C[C@H](OC(C)=O)CC[C@]7(C)[C@H]6C[C@H](OC(C)=O)[C@]45C)CC[C@@H]32)C1
InChIInChI=1S/C52H80O8/c1-29(41-17-19-43-39-15-13-35-25-37(57-31(3)53)21-23-49(35,7)45(39)27-47(51(41,43)9)59-33(5)55)11-12-30(2)42-18-20-44-40-16-14-36-26-38(58-32(4)54)22-24-50(36,8)46(40)28-48(52(42,44)10)60-34(6)56/h11-12,29-30,35-48H,13-28H2,1-10H3/b12-11+/t29?,30?,35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-/m1/s1
InChIKeyMEKGTGYINUUEQF-GOOZFGFMSA-N
MW833.20 g/mol
LogP11.08
Rot. Bonds8

About [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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

[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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 (PubChem CID 102480013) has the molecular formula C52H80O8 and a molecular weight of 833.20 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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.

Molecular Properties

Compound Name[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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
PubChem CID102480013
Molecular FormulaC52H80O8
Molecular Weight833.20 g/mol
Exact Mass832.59
IUPAC Name[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H](C(C)/C=C/C(C)[C@H]4CC[C@H]5[C@@H]6CC[C@@H]7C[C@H](OC(C)=O)CC[C@]7(C)[C@H]6C[C@H](OC(C)=O)[C@]45C)CC[C@@H]32)C1
InChIInChI=1S/C52H80O8/c1-29(41-17-19-43-39-15-13-35-25-37(57-31(3)53)21-23-49(35,7)45(39)27-47(51(41,43)9)59-33(5)55)11-12-30(2)42-18-20-44-40-16-14-36-26-38(58-32(4)54)22-24-50(36,8)46(40)28-48(52(42,44)10)60-34(6)56/h11-12,29-30,35-48H,13-28H2,1-10H3/b12-11+/t29?,30?,35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-/m1/s1
InChIKeyMEKGTGYINUUEQF-GOOZFGFMSA-N
XLogP11.08
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.20
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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 with MolForge

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Related Compounds

[(3R,5R,8R,9S,10S,12S,13S,14S)-12-acetyloxy-17-(1-hydroxyethyl)-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 10387436
[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-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 163188260
[(8R,9S,10S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5,5-diphenylpentan-2-yl]-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 57373472
[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-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 99565874
[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2S)-5,5-diphenylpent-4-en-2-yl]-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 99565460
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-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 162928945
[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-17-(N-hydroxy-C-methylcarbonimidoyl)-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 154331293
[(3S,5R,8S,9R,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-4-(1H-benzimidazol-2-yl)butan-2-yl]-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 11944961
[(3R,5R,8S,9R,10S,12S,13R,14R,17S)-12-acetyloxy-17-[(2R)-4-(1H-benzimidazol-2-yl)butan-2-yl]-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 124784427
(17-butan-2-yl-12-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 22895647
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-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 125029827
[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(2-chlorosulfonylethylamino)-5-oxopentan-2-yl]-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 74539242

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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?
The IUPAC name of [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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 102480013) is [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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.
What is the SMILES notation for [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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?
The canonical SMILES for [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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 is CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H](C(C)/C=C/C(C)[C@H]4CC[C@H]5[C@@H]6CC[C@@H]7C[C@H](OC(C)=O)CC[C@]7(C)[C@H]6C[C@H](OC(C)=O)[C@]45C)CC[C@@H]32)C1.
What is the InChIKey of [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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?
The InChIKey is MEKGTGYINUUEQF-GOOZFGFMSA-N. The full InChI is InChI=1S/C52H80O8/c1-29(41-17-19-43-39-15-13-35-25-37(57-31(3)53)21-23-49(35,7)45(39)27-47(51(41,43)9)59-33(5)55)11-12-30(2)42-18-20-44-40-16-14-36-26-38(58-32(4)54)22-24-50(36,8)46(40)28-48(52(42,44)10)60-34(6)56/h11-12,29-30,35-48H,13-28H2,1-10H3/b12-11+/t29?,30?,35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-/m1/s1.
What are the key properties of [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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?
[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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 has a molecular weight of 833.20 g/mol, XLogP of 11.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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 is sourced from PubChem (CID 102480013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).