(1S,3aS,5aR,5bR,9S,11aR)-N-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

C45H70N2O5 — CID 71591422

About (1S,3aS,5aR,5bR,9S,11aR)-N-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

(1S,3aS,5aR,5bR,9S,11aR)-N-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-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 71591422) has the molecular formula C45H70N2O5 and a molecular weight of 719.06 g/mol. Its IUPAC name is (1S,3aS,5aR,5bR,9S,11aR)-N-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-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: (1S,3aS,5aR,5bR,9S,11aR)-N-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-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: 71591422
• Molecular Formula: C45H70N2O5
• Molecular Weight: 719.06 g/mol
• Exact Mass: 718.53
• IUPAC Name: (1S,3aS,5aR,5bR,9S,11aR)-N-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
• SMILES: CC(C)C1CC[C@]2(C(=O)NCCCCCCNC(=O)/C=C/c3ccc(O)c(O)c3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C45H70N2O5/c1-29(2)31-18-23-45(40(52)47-27-11-9-8-10-26-46-38(51)17-13-30-12-15-33(48)34(49)28-30)25-24-43(6)32(39(31)45)14-16-36-42(5)21-20-37(50)41(3,4)35(42)19-22-44(36,43)7/h12-13,15,17,28-29,31-32,35-37,39,48-50H,8-11,14,16,18-27H2,1-7H3,(H,46,51)(H,47,52)/b17-13+/t31?,32?,35?,36?,37-,39?,42-,43+,44+,45-/m0/s1
• InChIKey: ZJCKEWHTJXMMGD-WQHRHPAMSA-N
• XLogP: 9.00
• TPSA: 118.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.06
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5aR,5bR,9S,11aR)-N-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-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 (1S,3aS,5aR,5bR,9S,11aR)-N-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (CID 71591422) is (1S,3aS,5aR,5bR,9S,11aR)-N-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-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 (1S,3aS,5aR,5bR,9S,11aR)-N-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-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 (1S,3aS,5aR,5bR,9S,11aR)-N-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is CC(C)C1CC[C@]2(C(=O)NCCCCCCNC(=O)/C=C/c3ccc(O)c(O)c3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (1S,3aS,5aR,5bR,9S,11aR)-N-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-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 ZJCKEWHTJXMMGD-WQHRHPAMSA-N. The full InChI is InChI=1S/C45H70N2O5/c1-29(2)31-18-23-45(40(52)47-27-11-9-8-10-26-46-38(51)17-13-30-12-15-33(48)34(49)28-30)25-24-43(6)32(39(31)45)14-16-36-42(5)21-20-37(50)41(3,4)35(42)19-22-44(36,43)7/h12-13,15,17,28-29,31-32,35-37,39,48-50H,8-11,14,16,18-27H2,1-7H3,(H,46,51)(H,47,52)/b17-13+/t31?,32?,35?,36?,37-,39?,42-,43+,44+,45-/m0/s1.

What are the key properties of (1S,3aS,5aR,5bR,9S,11aR)-N-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

(1S,3aS,5aR,5bR,9S,11aR)-N-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-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 719.06 g/mol, XLogP of 9.00, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,5aR,5bR,9S,11aR)-N-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-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 71591422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).