[(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

C36H55NO5 — CID 58206390

IUPAC[(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
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)OCC4CC4)CC[C@]23C)C1(C)C
InChIInChI=1S/C36H55NO5/c1-21(2)29-25(39)19-36(37-31(40)41-20-23-9-10-23)18-17-34(7)24(30(29)36)11-12-27-33(6)15-14-28(42-22(3)38)32(4,5)26(33)13-16-35(27,34)8/h21,23-24,26-28H,9-20H2,1-8H3,(H,37,40)/t24?,26?,27?,28-,33-,34+,35+,36+/m0/s1
InChIKeyUUTAZLDAWYEKHI-FMBOTRMOSA-N
MW581.84 g/mol
LogP7.79
Rot. Bonds5

About [(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

[(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 (PubChem CID 58206390) has the molecular formula C36H55NO5 and a molecular weight of 581.84 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58206390
Molecular FormulaC36H55NO5
Molecular Weight581.84 g/mol
Exact Mass581.41
IUPAC Name[(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
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)OCC4CC4)CC[C@]23C)C1(C)C
InChIInChI=1S/C36H55NO5/c1-21(2)29-25(39)19-36(37-31(40)41-20-23-9-10-23)18-17-34(7)24(30(29)36)11-12-27-33(6)15-14-28(42-22(3)38)32(4,5)26(33)13-16-35(27,34)8/h21,23-24,26-28H,9-20H2,1-8H3,(H,37,40)/t24?,26?,27?,28-,33-,34+,35+,36+/m0/s1
InChIKeyUUTAZLDAWYEKHI-FMBOTRMOSA-N
XLogP7.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.84
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
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)-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
[(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
[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
[(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
[(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
[(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
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)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]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 129056441
[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]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 146649450
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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)OCC4CC4)CC[C@]23C)C1(C)C.
What is the InChIKey of [(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?
The InChIKey is UUTAZLDAWYEKHI-FMBOTRMOSA-N. The full InChI is InChI=1S/C36H55NO5/c1-21(2)29-25(39)19-36(37-31(40)41-20-23-9-10-23)18-17-34(7)24(30(29)36)11-12-27-33(6)15-14-28(42-22(3)38)32(4,5)26(33)13-16-35(27,34)8/h21,23-24,26-28H,9-20H2,1-8H3,(H,37,40)/t24?,26?,27?,28-,33-,34+,35+,36+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 581.84 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58206390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).