(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-9-hydroxy-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

C39H57NO4 — CID 53244386

About (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-9-hydroxy-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,9S,11aR,11bR,13aR)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-9-hydroxy-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 53244386) has the molecular formula C39H57NO4 and a molecular weight of 603.89 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-9-hydroxy-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,9S,11aR,11bR,13aR)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-9-hydroxy-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: 53244386
• Molecular Formula: C39H57NO4
• Molecular Weight: 603.89 g/mol
• Exact Mass: 603.43
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-9-hydroxy-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)C1CC[C@]2(C(=O)NCc3cccc4c3OCCO4)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)C12
• InChI: InChI=1S/C39H57NO4/c1-24(2)26-13-18-39(34(42)40-23-25-9-8-10-28-33(25)44-22-21-43-28)20-19-37(6)27(32(26)39)11-12-30-36(5)16-15-31(41)35(3,4)29(36)14-17-38(30,37)7/h8-10,26-27,29-32,41H,1,11-23H2,2-7H3,(H,40,42)/t26?,27-,29+,30-,31+,32?,36+,37-,38-,39+/m1/s1
• InChIKey: DIHHQCZRIMPXEL-DQKWBJPGSA-N
• XLogP: 8.09
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.89
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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,9S,11aR,11bR,13aR)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-9-hydroxy-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,9S,11aR,11bR,13aR)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-9-hydroxy-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 53244386) is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-9-hydroxy-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,9S,11aR,11bR,13aR)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-9-hydroxy-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,9S,11aR,11bR,13aR)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-9-hydroxy-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)C1CC[C@]2(C(=O)NCc3cccc4c3OCCO4)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)C12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-9-hydroxy-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 DIHHQCZRIMPXEL-DQKWBJPGSA-N. The full InChI is InChI=1S/C39H57NO4/c1-24(2)26-13-18-39(34(42)40-23-25-9-8-10-28-33(25)44-22-21-43-28)20-19-37(6)27(32(26)39)11-12-30-36(5)16-15-31(41)35(3,4)29(36)14-17-38(30,37)7/h8-10,26-27,29-32,41H,1,11-23H2,2-7H3,(H,40,42)/t26?,27-,29+,30-,31+,32?,36+,37-,38-,39+/m1/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-9-hydroxy-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,9S,11aR,11bR,13aR)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-9-hydroxy-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 603.89 g/mol, XLogP of 8.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-9-hydroxy-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 53244386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).