(1S,7S,13S,19S,22R,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-20-hydroxy-3,3',3',18,21,22,25,31,34-nonamethylspiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-2,5,8,14,17,24,27,30,33,54-decone

C72H115Cl2N11O11 — CID 177258901

About (1S,7S,13S,19S,22R,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-20-hydroxy-3,3',3',18,21,22,25,31,34-nonamethylspiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-2,5,8,14,17,24,27,30,33,54-decone

(1S,7S,13S,19S,22R,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-20-hydroxy-3,3',3',18,21,22,25,31,34-nonamethylspiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-2,5,8,14,17,24,27,30,33,54-decone (PubChem CID 177258901) has the molecular formula C72H115Cl2N11O11 and a molecular weight of 1381.68 g/mol. Its IUPAC name is (1S,7S,13S,19S,22R,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-20-hydroxy-3,3',3',18,21,22,25,31,34-nonamethylspiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-2,5,8,14,17,24,27,30,33,54-decone.

Molecular Properties

• Compound Name: (1S,7S,13S,19S,22R,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-20-hydroxy-3,3',3',18,21,22,25,31,34-nonamethylspiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-2,5,8,14,17,24,27,30,33,54-decone
• PubChem CID: 177258901
• Molecular Formula: C72H115Cl2N11O11
• Molecular Weight: 1381.68 g/mol
• Exact Mass: 1379.82
• IUPAC Name: (1S,7S,13S,19S,22R,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-20-hydroxy-3,3',3',18,21,22,25,31,34-nonamethylspiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-2,5,8,14,17,24,27,30,33,54-decone
• SMILES: CCC(C)C1NC(=O)C2CCC/C=C/C3CCC(CC3)CC(C(=O)N(C)CC(=O)NC(CCC3CCC(Cl)C(Cl)C3)C(=O)N3CCCC3C(=O)NC3(CC(C)(C)C3)C(=O)N(C)C(C3CCCC3)C(O)N(C)C(C)CC(=O)N2C)N2CC/C=C/CC(C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C72H115Cl2N11O11/c1-12-45(2)61-68(94)79(7)42-60(88)82(10)56-26-17-14-20-36-85(67(56)93)57-40-49-30-28-47(29-31-49)22-15-13-16-25-54(63(89)76-61)81(9)59(87)38-46(3)80(8)69(95)62(50-23-18-19-24-50)83(11)70(96)72(43-71(4,5)44-72)77-64(90)55-27-21-37-84(55)65(91)53(75-58(86)41-78(6)66(57)92)35-33-48-32-34-51(73)52(74)39-48/h14-15,17,22,45-57,61-62,69,95H,12-13,16,18-21,23-44H2,1-11H3,(H,75,86)(H,76,89)(H,77,90)/b17-14-,22-15?
• InChIKey: XUZJZKXJOACGTG-PSZGYQIQSA-N
• XLogP: 6.58
• TPSA: 252.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.68
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7S,13S,19S,22R,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-20-hydroxy-3,3',3',18,21,22,25,31,34-nonamethylspiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-2,5,8,14,17,24,27,30,33,54-decone?

The IUPAC name of (1S,7S,13S,19S,22R,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-20-hydroxy-3,3',3',18,21,22,25,31,34-nonamethylspiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-2,5,8,14,17,24,27,30,33,54-decone (CID 177258901) is (1S,7S,13S,19S,22R,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-20-hydroxy-3,3',3',18,21,22,25,31,34-nonamethylspiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-2,5,8,14,17,24,27,30,33,54-decone.

What is the SMILES notation for (1S,7S,13S,19S,22R,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-20-hydroxy-3,3',3',18,21,22,25,31,34-nonamethylspiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-2,5,8,14,17,24,27,30,33,54-decone?

The canonical SMILES for (1S,7S,13S,19S,22R,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-20-hydroxy-3,3',3',18,21,22,25,31,34-nonamethylspiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-2,5,8,14,17,24,27,30,33,54-decone is CCC(C)C1NC(=O)C2CCC/C=C/C3CCC(CC3)CC(C(=O)N(C)CC(=O)NC(CCC3CCC(Cl)C(Cl)C3)C(=O)N3CCCC3C(=O)NC3(CC(C)(C)C3)C(=O)N(C)C(C3CCCC3)C(O)N(C)C(C)CC(=O)N2C)N2CC/C=C/CC(C2=O)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (1S,7S,13S,19S,22R,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-20-hydroxy-3,3',3',18,21,22,25,31,34-nonamethylspiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-2,5,8,14,17,24,27,30,33,54-decone?

The InChIKey is XUZJZKXJOACGTG-PSZGYQIQSA-N. The full InChI is InChI=1S/C72H115Cl2N11O11/c1-12-45(2)61-68(94)79(7)42-60(88)82(10)56-26-17-14-20-36-85(67(56)93)57-40-49-30-28-47(29-31-49)22-15-13-16-25-54(63(89)76-61)81(9)59(87)38-46(3)80(8)69(95)62(50-23-18-19-24-50)83(11)70(96)72(43-71(4,5)44-72)77-64(90)55-27-21-37-84(55)65(91)53(75-58(86)41-78(6)66(57)92)35-33-48-32-34-51(73)52(74)39-48/h14-15,17,22,45-57,61-62,69,95H,12-13,16,18-21,23-44H2,1-11H3,(H,75,86)(H,76,89)(H,77,90)/b17-14-,22-15?.

What are the key properties of (1S,7S,13S,19S,22R,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-20-hydroxy-3,3',3',18,21,22,25,31,34-nonamethylspiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-2,5,8,14,17,24,27,30,33,54-decone?

(1S,7S,13S,19S,22R,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-20-hydroxy-3,3',3',18,21,22,25,31,34-nonamethylspiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-2,5,8,14,17,24,27,30,33,54-decone has a molecular weight of 1381.68 g/mol, XLogP of 6.58, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S,13S,19S,22R,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-20-hydroxy-3,3',3',18,21,22,25,31,34-nonamethylspiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-2,5,8,14,17,24,27,30,33,54-decone is sourced from PubChem (CID 177258901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).