(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

C41H66N2O3 — CID 123552468

About (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (PubChem CID 123552468) has the molecular formula C41H66N2O3 and a molecular weight of 634.99 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
• PubChem CID: 123552468
• Molecular Formula: C41H66N2O3
• Molecular Weight: 634.99 g/mol
• Exact Mass: 634.51
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H]3C[C@@H](C(=O)N4CCOCC4)C3(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCCC(C)(C)[C@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C41H66N2O3/c1-26(2)27-13-18-41(35(45)42-32-25-29(37(32,5)6)34(44)43-21-23-46-24-22-43)20-19-39(8)28(33(27)41)11-12-31-38(7)16-10-15-36(3,4)30(38)14-17-40(31,39)9/h27-33H,1,10-25H2,2-9H3,(H,42,45)/t27-,28+,29-,30+,31+,32-,33+,38+,39+,40+,41-/m0/s1
• InChIKey: CBOXXUFFHYMWDA-OFHDMVPGSA-N
• XLogP: 8.42
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.99
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (CID 123552468) is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H]3C[C@@H](C(=O)N4CCOCC4)C3(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCCC(C)(C)[C@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The InChIKey is CBOXXUFFHYMWDA-OFHDMVPGSA-N. The full InChI is InChI=1S/C41H66N2O3/c1-26(2)27-13-18-41(35(45)42-32-25-29(37(32,5)6)34(44)43-21-23-46-24-22-43)20-19-39(8)28(33(27)41)11-12-31-38(7)16-10-15-36(3,4)30(38)14-17-40(31,39)9/h27-33H,1,10-25H2,2-9H3,(H,42,45)/t27-,28+,29-,30+,31+,32-,33+,38+,39+,40+,41-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 634.99 g/mol, XLogP of 8.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 123552468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).