[(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate

C35H56O4 — CID 153332627

IUPAC[(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate
SMILESCCC[C@H]1[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)CC[C@]5(COC(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C35H56O4/c1-9-10-26-27-14-17-34(8)30(32(27,6)16-15-29(26)39-24(5)37)12-11-28-31-25(22(2)3)13-18-35(31,21-38-23(4)36)20-19-33(28,34)7/h22,26-30H,9-21H2,1-8H3/t26-,27+,28-,29+,30-,32+,33-,34-,35-/m1/s1
InChIKeyIJBFRTUHLGQSOF-GGAMYABZSA-N
MW540.83 g/mol
LogP8.67
Rot. Bonds6

About [(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate

[(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate (PubChem CID 153332627) has the molecular formula C35H56O4 and a molecular weight of 540.83 g/mol. Its IUPAC name is [(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate
PubChem CID153332627
Molecular FormulaC35H56O4
Molecular Weight540.83 g/mol
Exact Mass540.42
IUPAC Name[(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate
SMILESCCC[C@H]1[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)CC[C@]5(COC(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C35H56O4/c1-9-10-26-27-14-17-34(8)30(32(27,6)16-15-29(26)39-24(5)37)12-11-28-31-25(22(2)3)13-18-35(31,21-38-23(4)36)20-19-33(28,34)7/h22,26-30H,9-21H2,1-8H3/t26-,27+,28-,29+,30-,32+,33-,34-,35-/m1/s1
InChIKeyIJBFRTUHLGQSOF-GGAMYABZSA-N
XLogP8.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate with MolForge

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Related Compounds

[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 142285470
[(3aS,5aR,7aR,9S,11aR,11bR,13aS)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 163472258
[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 77445767
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211
5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol
CID 123199772
2-[(2S,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl]acetic acid
CID 11283770
1-[(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-aminoethanol
CID 71079404
(2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid
CID 90996438
4-O-[3a-[3-[1-(3-chlorophenyl)ethylamino]-3-oxopropyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
CID 123990659
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 58206611
4-[[3a-[4-[(4-chlorocyclohex-2-en-1-yl)amino]-2-[2-(dimethylamino)ethylimino]-4-oxobutyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123949293
(2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate
CID 143591284

Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate?
The IUPAC name of [(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate (CID 153332627) is [(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate.
What is the SMILES notation for [(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate?
The canonical SMILES for [(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate is CCC[C@H]1[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)CC[C@]5(COC(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate?
The InChIKey is IJBFRTUHLGQSOF-GGAMYABZSA-N. The full InChI is InChI=1S/C35H56O4/c1-9-10-26-27-14-17-34(8)30(32(27,6)16-15-29(26)39-24(5)37)12-11-28-31-25(22(2)3)13-18-35(31,21-38-23(4)36)20-19-33(28,34)7/h22,26-30H,9-21H2,1-8H3/t26-,27+,28-,29+,30-,32+,33-,34-,35-/m1/s1.
What are the key properties of [(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate?
[(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate has a molecular weight of 540.83 g/mol, XLogP of 8.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate is sourced from PubChem (CID 153332627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).