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

C37H60N2O3 — CID 67068686

IUPAC2-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
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)C(NC(=O)OCCN6CCCC6)CCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C37H60N2O3/c1-24(2)30-26(40)23-34(5)17-18-35(6)25(31(30)34)11-12-28-36(35,7)16-13-27-33(3,4)15-14-29(37(27,28)8)38-32(41)42-22-21-39-19-9-10-20-39/h24-25,27-29H,9-23H2,1-8H3,(H,38,41)/t25-,27+,28+,29?,34+,35-,36-,37+/m1/s1
InChIKeyWXIJLLJTHJSZGA-LLKFXDRKSA-N
MW580.90 g/mol
LogP8.18
Rot. Bonds5

About 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

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 (PubChem CID 67068686) has the molecular formula C37H60N2O3 and a molecular weight of 580.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID67068686
Molecular FormulaC37H60N2O3
Molecular Weight580.90 g/mol
Exact Mass580.46
IUPAC Name2-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
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)C(NC(=O)OCCN6CCCC6)CCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C37H60N2O3/c1-24(2)30-26(40)23-34(5)17-18-35(6)25(31(30)34)11-12-28-36(35,7)16-13-27-33(3,4)15-14-29(37(27,28)8)38-32(41)42-22-21-39-19-9-10-20-39/h24-25,27-29H,9-23H2,1-8H3,(H,38,41)/t25-,27+,28+,29?,34+,35-,36-,37+/m1/s1
InChIKeyWXIJLLJTHJSZGA-LLKFXDRKSA-N
XLogP8.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.90
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)C(NC(=O)OCCN6CCCC6)CCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O.
What is the InChIKey of 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?
The InChIKey is WXIJLLJTHJSZGA-LLKFXDRKSA-N. The full InChI is InChI=1S/C37H60N2O3/c1-24(2)30-26(40)23-34(5)17-18-35(6)25(31(30)34)11-12-28-36(35,7)16-13-27-33(3,4)15-14-29(37(27,28)8)38-32(41)42-22-21-39-19-9-10-20-39/h24-25,27-29H,9-23H2,1-8H3,(H,38,41)/t25-,27+,28+,29?,34+,35-,36-,37+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 580.90 g/mol, XLogP of 8.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67068686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).