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]-4-pyrrolidin-1-ylbutanamide

C38H62N2O3 — CID 67050400

IUPACN-[(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]-4-pyrrolidin-1-ylbutanamide
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@](O)(NC(=O)CCCN6CCCC6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C38H62N2O3/c1-25(2)31-27(41)24-34(5)17-19-36(7)26(32(31)34)13-14-29-35(6)18-20-38(43,33(3,4)28(35)15-16-37(29,36)8)39-30(42)12-11-23-40-21-9-10-22-40/h25-26,28-29,43H,9-24H2,1-8H3,(H,39,42)/t26-,28+,29-,34+,35+,36-,37-,38+/m1/s1
InChIKeySZZILKVPQWYCHR-CWEKNKEJSA-N
MW594.93 g/mol
LogP7.67
Rot. Bonds6

About 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]-4-pyrrolidin-1-ylbutanamide

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]-4-pyrrolidin-1-ylbutanamide (PubChem CID 67050400) has the molecular formula C38H62N2O3 and a molecular weight of 594.93 g/mol. Its IUPAC name is 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]-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[(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]-4-pyrrolidin-1-ylbutanamide
PubChem CID67050400
Molecular FormulaC38H62N2O3
Molecular Weight594.93 g/mol
Exact Mass594.48
IUPAC NameN-[(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]-4-pyrrolidin-1-ylbutanamide
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@](O)(NC(=O)CCCN6CCCC6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C38H62N2O3/c1-25(2)31-27(41)24-34(5)17-19-36(7)26(32(31)34)13-14-29-35(6)18-20-38(43,33(3,4)28(35)15-16-37(29,36)8)39-30(42)12-11-23-40-21-9-10-22-40/h25-26,28-29,43H,9-24H2,1-8H3,(H,39,42)/t26-,28+,29-,34+,35+,36-,37-,38+/m1/s1
InChIKeySZZILKVPQWYCHR-CWEKNKEJSA-N
XLogP7.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.93
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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]-4-pyrrolidin-1-ylbutanamide 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 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]-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of 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]-4-pyrrolidin-1-ylbutanamide (CID 67050400) is 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]-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for 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]-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for 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]-4-pyrrolidin-1-ylbutanamide is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@](O)(NC(=O)CCCN6CCCC6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O.
What is the InChIKey of 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]-4-pyrrolidin-1-ylbutanamide?
The InChIKey is SZZILKVPQWYCHR-CWEKNKEJSA-N. The full InChI is InChI=1S/C38H62N2O3/c1-25(2)31-27(41)24-34(5)17-19-36(7)26(32(31)34)13-14-29-35(6)18-20-38(43,33(3,4)28(35)15-16-37(29,36)8)39-30(42)12-11-23-40-21-9-10-22-40/h25-26,28-29,43H,9-24H2,1-8H3,(H,39,42)/t26-,28+,29-,34+,35+,36-,37-,38+/m1/s1.
What are the key properties of 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]-4-pyrrolidin-1-ylbutanamide?
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]-4-pyrrolidin-1-ylbutanamide has a molecular weight of 594.93 g/mol, XLogP of 7.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 67050400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).