(2E,3Z)-5-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-ethylidenehexa-3,5-dienoic acid

C42H68N2O3 — CID 163802398

About (2E,3Z)-5-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-ethylidenehexa-3,5-dienoic acid

(2E,3Z)-5-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-ethylidenehexa-3,5-dienoic acid (PubChem CID 163802398) has the molecular formula C42H68N2O3 and a molecular weight of 649.02 g/mol. Its IUPAC name is (2E,3Z)-5-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-ethylidenehexa-3,5-dienoic acid.

Molecular Properties

• Compound Name: (2E,3Z)-5-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-ethylidenehexa-3,5-dienoic acid
• PubChem CID: 163802398
• Molecular Formula: C42H68N2O3
• Molecular Weight: 649.02 g/mol
• Exact Mass: 648.52
• IUPAC Name: (2E,3Z)-5-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-ethylidenehexa-3,5-dienoic acid
• SMILES: C=C(/C=C\C(=C/C)C(=O)O)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(NCC(=O)NC(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C42H68N2O3/c1-12-29(37(46)47)14-13-28(6)31-18-20-39(9)33(38(31,7)8)19-21-41(11)34(39)16-15-32-36-30(26(2)3)17-22-42(36,24-23-40(32,41)10)43-25-35(45)44-27(4)5/h12-14,26-27,30-34,36,43H,6,15-25H2,1-5,7-11H3,(H,44,45)(H,46,47)/b14-13-,29-12+/t30-,31+,32+,33-,34+,36+,39-,40+,41+,42-/m0/s1
• InChIKey: NGDBRPRFQQAYPH-RXSPMEQBSA-N
• XLogP: 9.35
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.02
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-5-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-ethylidenehexa-3,5-dienoic acid?

The IUPAC name of (2E,3Z)-5-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-ethylidenehexa-3,5-dienoic acid (CID 163802398) is (2E,3Z)-5-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-ethylidenehexa-3,5-dienoic acid.

What is the SMILES notation for (2E,3Z)-5-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-ethylidenehexa-3,5-dienoic acid?

The canonical SMILES for (2E,3Z)-5-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-ethylidenehexa-3,5-dienoic acid is C=C(/C=C\C(=C/C)C(=O)O)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(NCC(=O)NC(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of (2E,3Z)-5-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-ethylidenehexa-3,5-dienoic acid?

The InChIKey is NGDBRPRFQQAYPH-RXSPMEQBSA-N. The full InChI is InChI=1S/C42H68N2O3/c1-12-29(37(46)47)14-13-28(6)31-18-20-39(9)33(38(31,7)8)19-21-41(11)34(39)16-15-32-36-30(26(2)3)17-22-42(36,24-23-40(32,41)10)43-25-35(45)44-27(4)5/h12-14,26-27,30-34,36,43H,6,15-25H2,1-5,7-11H3,(H,44,45)(H,46,47)/b14-13-,29-12+/t30-,31+,32+,33-,34+,36+,39-,40+,41+,42-/m0/s1.

What are the key properties of (2E,3Z)-5-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-ethylidenehexa-3,5-dienoic acid?

(2E,3Z)-5-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-ethylidenehexa-3,5-dienoic acid has a molecular weight of 649.02 g/mol, XLogP of 9.35, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,3Z)-5-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2-ethylidenehexa-3,5-dienoic acid is sourced from PubChem (CID 163802398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).