(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxamide

C36H62NO5P — CID 58521172

About (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxamide

(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxamide (PubChem CID 58521172) has the molecular formula C36H62NO5P and a molecular weight of 619.87 g/mol. Its IUPAC name is (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxamide
• PubChem CID: 58521172
• Molecular Formula: C36H62NO5P
• Molecular Weight: 619.87 g/mol
• Exact Mass: 619.44
• IUPAC Name: (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxamide
• SMILES: C=C(C)[C@@H]1C[C@@H](C(=O)NCCP(=O)(OCC)OCC)C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]21
• InChI: InChI=1S/C36H62NO5P/c1-10-41-43(40,42-11-2)21-20-37-32(39)26-22-25(23(3)4)31-24(26)14-18-35(8)27(31)12-13-29-34(7)17-16-30(38)33(5,6)28(34)15-19-36(29,35)9/h24-31,38H,3,10-22H2,1-2,4-9H3,(H,37,39)/t24?,25-,26+,27+,28-,29+,30-,31+,34-,35+,36+/m0/s1
• InChIKey: NAYZRAAXNALEET-SVNWLKLLSA-N
• XLogP: 8.24
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.87
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxamide?

The IUPAC name of (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxamide (CID 58521172) is (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxamide.

What is the SMILES notation for (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxamide?

The canonical SMILES for (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxamide is C=C(C)[C@@H]1C[C@@H](C(=O)NCCP(=O)(OCC)OCC)C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]21.

What is the InChIKey of (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxamide?

The InChIKey is NAYZRAAXNALEET-SVNWLKLLSA-N. The full InChI is InChI=1S/C36H62NO5P/c1-10-41-43(40,42-11-2)21-20-37-32(39)26-22-25(23(3)4)31-24(26)14-18-35(8)27(31)12-13-29-34(7)17-16-30(38)33(5,6)28(34)15-19-36(29,35)9/h24-31,38H,3,10-22H2,1-2,4-9H3,(H,37,39)/t24?,25-,26+,27+,28-,29+,30-,31+,34-,35+,36+/m0/s1.

What are the key properties of (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxamide?

(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxamide has a molecular weight of 619.87 g/mol, XLogP of 8.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxamide is sourced from PubChem (CID 58521172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).