[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate

C37H57NO5 — CID 67050370

IUPAC[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)O[C@@]1(NC(=O)OC2CCC2)CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C37H57NO5/c1-22(2)29-26(40)21-33(6)17-19-35(8)25(30(29)33)13-14-28-34(7)18-20-37(43-23(3)39,38-31(41)42-24-11-10-12-24)32(4,5)27(34)15-16-36(28,35)9/h22,24-25,27-28H,10-21H2,1-9H3,(H,38,41)/t25-,27+,28-,33+,34+,35-,36-,37+/m1/s1
InChIKeySLASYZJQLVHTLK-JNGZBDQRSA-N
MW595.87 g/mol
LogP8.53
Rot. Bonds4

About [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate

[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate (PubChem CID 67050370) has the molecular formula C37H57NO5 and a molecular weight of 595.87 g/mol. Its IUPAC name is [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate.

Molecular Properties

Compound Name[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
PubChem CID67050370
Molecular FormulaC37H57NO5
Molecular Weight595.87 g/mol
Exact Mass595.42
IUPAC Name[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)O[C@@]1(NC(=O)OC2CCC2)CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C37H57NO5/c1-22(2)29-26(40)21-33(6)17-19-35(8)25(30(29)33)13-14-28-34(7)18-20-37(43-23(3)39,38-31(41)42-24-11-10-12-24)32(4,5)27(34)15-16-36(28,35)9/h22,24-25,27-28H,10-21H2,1-9H3,(H,38,41)/t25-,27+,28-,33+,34+,35-,36-,37+/m1/s1
InChIKeySLASYZJQLVHTLK-JNGZBDQRSA-N
XLogP8.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.87
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate with MolForge

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Related Compounds

[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-9-[(1-methylpiperidin-4-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 67050346
(2S)-N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrrolidine-2-carboxamide
CID 67050402
N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-3-piperidin-1-ylpropanamide
CID 67050407
N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-4-pyrrolidin-1-ylbutanamide
CID 67050400
[(3aR,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-4-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 70994239
N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide
CID 67050174
1-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]-3-cyclohexylurea
CID 67068736
4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclopentyloxycarbonylamino)-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 58206426
N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]-4-aminopiperidine-1-carboxamide
CID 67068714
sodium;N-[(3aS,5aR,5bR,7aR,11aR,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzamide;hydride
CID 173043507
[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2-pyrrolidin-1-ylethoxycarbonylamino)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 58206415
[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 143827064

Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate?
The IUPAC name of [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate (CID 67050370) is [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate.
What is the SMILES notation for [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate?
The canonical SMILES for [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate is CC(=O)O[C@@]1(NC(=O)OC2CCC2)CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate?
The InChIKey is SLASYZJQLVHTLK-JNGZBDQRSA-N. The full InChI is InChI=1S/C37H57NO5/c1-22(2)29-26(40)21-33(6)17-19-35(8)25(30(29)33)13-14-28-34(7)18-20-37(43-23(3)39,38-31(41)42-24-11-10-12-24)32(4,5)27(34)15-16-36(28,35)9/h22,24-25,27-28H,10-21H2,1-9H3,(H,38,41)/t25-,27+,28-,33+,34+,35-,36-,37+/m1/s1.
What are the key properties of [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate?
[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate has a molecular weight of 595.87 g/mol, XLogP of 8.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate is sourced from PubChem (CID 67050370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).