tert-butyl N-[(3aS,5aR,5bR,7aS,11R,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

C35H57NO3 — CID 67068866

IUPACtert-butyl N-[(3aS,5aR,5bR,7aS,11R,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@H](NC(=O)OC(C)(C)C)CCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C35H57NO3/c1-21(2)27-23(37)20-32(8)18-19-33(9)22(28(27)32)12-13-25-34(33,10)17-14-24-31(6,7)16-15-26(35(24,25)11)36-29(38)39-30(3,4)5/h21-22,24-26H,12-20H2,1-11H3,(H,36,38)/t22-,24+,25+,26-,32+,33-,34-,35+/m1/s1
InChIKeyQPIAJZVULOWYJC-ABUPLRADSA-N
MW539.85 g/mol
LogP8.88
Rot. Bonds2

About tert-butyl N-[(3aS,5aR,5bR,7aS,11R,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

tert-butyl N-[(3aS,5aR,5bR,7aS,11R,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 67068866) has the molecular formula C35H57NO3 and a molecular weight of 539.85 g/mol. Its IUPAC name is tert-butyl N-[(3aS,5aR,5bR,7aS,11R,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 Nametert-butyl N-[(3aS,5aR,5bR,7aS,11R,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 CID67068866
Molecular FormulaC35H57NO3
Molecular Weight539.85 g/mol
Exact Mass539.43
IUPAC Nametert-butyl N-[(3aS,5aR,5bR,7aS,11R,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@H](NC(=O)OC(C)(C)C)CCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C35H57NO3/c1-21(2)27-23(37)20-32(8)18-19-33(9)22(28(27)32)12-13-25-34(33,10)17-14-24-31(6,7)16-15-26(35(24,25)11)36-29(38)39-30(3,4)5/h21-22,24-26H,12-20H2,1-11H3,(H,36,38)/t22-,24+,25+,26-,32+,33-,34-,35+/m1/s1
InChIKeyQPIAJZVULOWYJC-ABUPLRADSA-N
XLogP8.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.85
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3aS,5aR,5bR,7aS,11R,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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-pyrrolidin-1-ylethyl 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 67068686
(1-methylpyrrolidin-3-yl)methyl 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 67068750
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]-4-methylpiperazine-1-carboxamide
CID 67068762
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
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
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-hydroxythiophene-2-carboxamide
CID 67068764
[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
[(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
[(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
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
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
tert-butyl N-(2,2-dimethyl-3-oxocyclobutyl)carbamate
CID 84679804

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aS,5aR,5bR,7aS,11R,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 tert-butyl N-[(3aS,5aR,5bR,7aS,11R,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 67068866) is tert-butyl N-[(3aS,5aR,5bR,7aS,11R,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 tert-butyl N-[(3aS,5aR,5bR,7aS,11R,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 tert-butyl N-[(3aS,5aR,5bR,7aS,11R,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@H](NC(=O)OC(C)(C)C)CCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O.
What is the InChIKey of tert-butyl N-[(3aS,5aR,5bR,7aS,11R,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 QPIAJZVULOWYJC-ABUPLRADSA-N. The full InChI is InChI=1S/C35H57NO3/c1-21(2)27-23(37)20-32(8)18-19-33(9)22(28(27)32)12-13-25-34(33,10)17-14-24-31(6,7)16-15-26(35(24,25)11)36-29(38)39-30(3,4)5/h21-22,24-26H,12-20H2,1-11H3,(H,36,38)/t22-,24+,25+,26-,32+,33-,34-,35+/m1/s1.
What are the key properties of tert-butyl N-[(3aS,5aR,5bR,7aS,11R,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?
tert-butyl N-[(3aS,5aR,5bR,7aS,11R,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 539.85 g/mol, XLogP of 8.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aS,5aR,5bR,7aS,11R,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 67068866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).