[(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

C38H60N2O5 — CID 58206415

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4=C(C(C)C)C(=O)C[C@]4(NC(=O)OCCN4CCCC4)CC[C@]23C)C1(C)C
InChIInChI=1S/C38H60N2O5/c1-24(2)31-27(42)23-38(39-33(43)44-22-21-40-19-9-10-20-40)18-17-36(7)26(32(31)38)11-12-29-35(6)15-14-30(45-25(3)41)34(4,5)28(35)13-16-37(29,36)8/h24,26,28-30H,9-23H2,1-8H3,(H,39,43)/t26?,28?,29?,30-,35-,36+,37+,38+/m0/s1
InChIKeyKZMWCKHFFYXNQC-BJQMLBRNSA-N
MW624.91 g/mol
LogP7.47
Rot. Bonds6

About [(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

[(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 (PubChem CID 58206415) has the molecular formula C38H60N2O5 and a molecular weight of 624.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58206415
Molecular FormulaC38H60N2O5
Molecular Weight624.91 g/mol
Exact Mass624.45
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4=C(C(C)C)C(=O)C[C@]4(NC(=O)OCCN4CCCC4)CC[C@]23C)C1(C)C
InChIInChI=1S/C38H60N2O5/c1-24(2)31-27(42)23-38(39-33(43)44-22-21-40-19-9-10-20-40)18-17-36(7)26(32(31)38)11-12-29-35(6)15-14-30(45-25(3)41)34(4,5)28(35)13-16-37(29,36)8/h24,26,28-30H,9-23H2,1-8H3,(H,39,43)/t26?,28?,29?,30-,35-,36+,37+,38+/m0/s1
InChIKeyKZMWCKHFFYXNQC-BJQMLBRNSA-N
XLogP7.47
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.91
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
[(3aR,5aR,5bR,9S,11aR)-3a-(cyclopropylmethoxycarbonylamino)-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] acetate
CID 58206390
[(5aR)-3a-[(3-ethanimidoyloxy-3-iminoprop-1-en-2-yl)amino]-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] acetate
CID 143827327
[(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
[5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-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 146443322
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
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-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 58206568
4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclohexylmethoxycarbonylamino)-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 58206413
[(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
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-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] 3,3-dimethyl-4-oxobutanoate
CID 58206561
trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2,2-dimethyl-4-oxo-5-piperidin-1-ylpentanoyl)amino]-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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate
CID 147039640
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]-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 58206431

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4=C(C(C)C)C(=O)C[C@]4(NC(=O)OCCN4CCCC4)CC[C@]23C)C1(C)C.
What is the InChIKey of [(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?
The InChIKey is KZMWCKHFFYXNQC-BJQMLBRNSA-N. The full InChI is InChI=1S/C38H60N2O5/c1-24(2)31-27(42)23-38(39-33(43)44-22-21-40-19-9-10-20-40)18-17-36(7)26(32(31)38)11-12-29-35(6)15-14-30(45-25(3)41)34(4,5)28(35)13-16-37(29,36)8/h24,26,28-30H,9-23H2,1-8H3,(H,39,43)/t26?,28?,29?,30-,35-,36+,37+,38+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 624.91 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58206415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).