9-hydroxy-N-[2-[3-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]ethyl]-5a-iodo-5b,8,8,11a-tetramethyl-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

C48H64IN3O3 — CID 145495352

About 9-hydroxy-N-[2-[3-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]ethyl]-5a-iodo-5b,8,8,11a-tetramethyl-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

9-hydroxy-N-[2-[3-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]ethyl]-5a-iodo-5b,8,8,11a-tetramethyl-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 145495352) has the molecular formula C48H64IN3O3 and a molecular weight of 857.96 g/mol. Its IUPAC name is 9-hydroxy-N-[2-[3-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]ethyl]-5a-iodo-5b,8,8,11a-tetramethyl-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: 9-hydroxy-N-[2-[3-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]ethyl]-5a-iodo-5b,8,8,11a-tetramethyl-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: 145495352
• Molecular Formula: C48H64IN3O3
• Molecular Weight: 857.96 g/mol
• Exact Mass: 857.40
• IUPAC Name: 9-hydroxy-N-[2-[3-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]ethyl]-5a-iodo-5b,8,8,11a-tetramethyl-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)C1CCC2(C(=O)NCCc3cccc(C(=O)NCCc4c[nH]c5ccccc45)c3)CCC3(I)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C48H64IN3O3/c1-30(2)34-16-23-47(24-25-48(49)36(41(34)47)14-15-39-45(5)21-18-40(53)44(3,4)38(45)17-22-46(39,48)6)43(55)51-26-19-31-10-9-11-32(28-31)42(54)50-27-20-33-29-52-37-13-8-7-12-35(33)37/h7-13,28-29,34,36,38-41,52-53H,1,14-27H2,2-6H3,(H,50,54)(H,51,55)
• InChIKey: AZJXPPBSIAMEMQ-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 94.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.96
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-N-[2-[3-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]ethyl]-5a-iodo-5b,8,8,11a-tetramethyl-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 9-hydroxy-N-[2-[3-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]ethyl]-5a-iodo-5b,8,8,11a-tetramethyl-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 145495352) is 9-hydroxy-N-[2-[3-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]ethyl]-5a-iodo-5b,8,8,11a-tetramethyl-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 9-hydroxy-N-[2-[3-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]ethyl]-5a-iodo-5b,8,8,11a-tetramethyl-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 9-hydroxy-N-[2-[3-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]ethyl]-5a-iodo-5b,8,8,11a-tetramethyl-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)C1CCC2(C(=O)NCCc3cccc(C(=O)NCCc4c[nH]c5ccccc45)c3)CCC3(I)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 9-hydroxy-N-[2-[3-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]ethyl]-5a-iodo-5b,8,8,11a-tetramethyl-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 AZJXPPBSIAMEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64IN3O3/c1-30(2)34-16-23-47(24-25-48(49)36(41(34)47)14-15-39-45(5)21-18-40(53)44(3,4)38(45)17-22-46(39,48)6)43(55)51-26-19-31-10-9-11-32(28-31)42(54)50-27-20-33-29-52-37-13-8-7-12-35(33)37/h7-13,28-29,34,36,38-41,52-53H,1,14-27H2,2-6H3,(H,50,54)(H,51,55).

What are the key properties of 9-hydroxy-N-[2-[3-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]ethyl]-5a-iodo-5b,8,8,11a-tetramethyl-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?

9-hydroxy-N-[2-[3-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]ethyl]-5a-iodo-5b,8,8,11a-tetramethyl-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 857.96 g/mol, XLogP of 9.99, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-hydroxy-N-[2-[3-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]ethyl]-5a-iodo-5b,8,8,11a-tetramethyl-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 145495352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).