phosphanyl 4-[3a-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate

C38H60NO3P — CID 123502188

About phosphanyl 4-[3a-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate

phosphanyl 4-[3a-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 123502188) has the molecular formula C38H60NO3P and a molecular weight of 609.88 g/mol. Its IUPAC name is phosphanyl 4-[3a-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: phosphanyl 4-[3a-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 123502188
• Molecular Formula: C38H60NO3P
• Molecular Weight: 609.88 g/mol
• Exact Mass: 609.43
• IUPAC Name: phosphanyl 4-[3a-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate
• SMILES: C=C(C)C1CCC2(NCCO)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(C(=O)OP)CC6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C38H60NO3P/c1-24(2)27-14-19-38(39-22-23-40)21-20-36(6)29(32(27)38)12-13-31-35(5)17-15-28(25-8-10-26(11-9-25)33(41)42-43)34(3,4)30(35)16-18-37(31,36)7/h8,15,26-27,29-32,39-40H,1,9-14,16-23,43H2,2-7H3
• InChIKey: NAGXHJYQXXVNGJ-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.88
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 phosphanyl 4-[3a-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of phosphanyl 4-[3a-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate (CID 123502188) is phosphanyl 4-[3a-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for phosphanyl 4-[3a-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for phosphanyl 4-[3a-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate is C=C(C)C1CCC2(NCCO)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(C(=O)OP)CC6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of phosphanyl 4-[3a-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate?

The InChIKey is NAGXHJYQXXVNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60NO3P/c1-24(2)27-14-19-38(39-22-23-40)21-20-36(6)29(32(27)38)12-13-31-35(5)17-15-28(25-8-10-26(11-9-25)33(41)42-43)34(3,4)30(35)16-18-37(31,36)7/h8,15,26-27,29-32,39-40H,1,9-14,16-23,43H2,2-7H3.

What are the key properties of phosphanyl 4-[3a-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate?

phosphanyl 4-[3a-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 609.88 g/mol, XLogP of 8.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for phosphanyl 4-[3a-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 123502188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).