cyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate

C38H61NO3 — CID 67050339

IUPACcyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)C(NC(=O)OCC6CCCCC6)CCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C38H61NO3/c1-24(2)31-27(40)22-35(5)20-21-36(6)26(32(31)35)14-15-29-37(36,7)19-16-28-34(3,4)18-17-30(38(28,29)8)39-33(41)42-23-25-12-10-9-11-13-25/h24-26,28-30H,9-23H2,1-8H3,(H,39,41)/t26-,28+,29+,30?,35+,36-,37-,38+/m1/s1
InChIKeyYYUFLQMXZYQARM-GDWJMOEASA-N
MW579.91 g/mol
LogP9.66
Rot. Bonds4

About cyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate

cyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate (PubChem CID 67050339) has the molecular formula C38H61NO3 and a molecular weight of 579.91 g/mol. Its IUPAC name is cyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate.

Molecular Properties

Compound Namecyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate
PubChem CID67050339
Molecular FormulaC38H61NO3
Molecular Weight579.91 g/mol
Exact Mass579.47
IUPAC Namecyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)C(NC(=O)OCC6CCCCC6)CCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C38H61NO3/c1-24(2)31-27(40)22-35(5)20-21-36(6)26(32(31)35)14-15-29-37(36,7)19-16-28-34(3,4)18-17-30(38(28,29)8)39-33(41)42-23-25-12-10-9-11-13-25/h24-26,28-30H,9-23H2,1-8H3,(H,39,41)/t26-,28+,29+,30?,35+,36-,37-,38+/m1/s1
InChIKeyYYUFLQMXZYQARM-GDWJMOEASA-N
XLogP9.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.91
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate?
The IUPAC name of cyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate (CID 67050339) is cyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate.
What is the SMILES notation for cyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate?
The canonical SMILES for cyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)C(NC(=O)OCC6CCCCC6)CCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O.
What is the InChIKey of cyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate?
The InChIKey is YYUFLQMXZYQARM-GDWJMOEASA-N. The full InChI is InChI=1S/C38H61NO3/c1-24(2)31-27(40)22-35(5)20-21-36(6)26(32(31)35)14-15-29-37(36,7)19-16-28-34(3,4)18-17-30(38(28,29)8)39-33(41)42-23-25-12-10-9-11-13-25/h24-26,28-30H,9-23H2,1-8H3,(H,39,41)/t26-,28+,29+,30?,35+,36-,37-,38+/m1/s1.
What are the key properties of cyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate?
cyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate has a molecular weight of 579.91 g/mol, XLogP of 9.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-[(3aS,5aR,5bR,7aS,11aS,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-11-yl]carbamate is sourced from PubChem (CID 67050339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).