23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-14-[2-[2-(2-hydroxyethyl)phenyl]ethyl]-5,18-bis(hydroxymethyl)-29-(1H-indol-5-yl)-30-[(3-phenylpropylamino)methyl]-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12,14,16(37),25,30,32,34-decaen-20-yne-15,33-diol

C78H93N5O10 — CID 163098033

About 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-14-[2-[2-(2-hydroxyethyl)phenyl]ethyl]-5,18-bis(hydroxymethyl)-29-(1H-indol-5-yl)-30-[(3-phenylpropylamino)methyl]-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12,14,16(37),25,30,32,34-decaen-20-yne-15,33-diol

23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-14-[2-[2-(2-hydroxyethyl)phenyl]ethyl]-5,18-bis(hydroxymethyl)-29-(1H-indol-5-yl)-30-[(3-phenylpropylamino)methyl]-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12,14,16(37),25,30,32,34-decaen-20-yne-15,33-diol (PubChem CID 163098033) has the molecular formula C78H93N5O10 and a molecular weight of 1260.63 g/mol. Its IUPAC name is 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-14-[2-[2-(2-hydroxyethyl)phenyl]ethyl]-5,18-bis(hydroxymethyl)-29-(1H-indol-5-yl)-30-[(3-phenylpropylamino)methyl]-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12,14,16(37),25,30,32,34-decaen-20-yne-15,33-diol.

Molecular Properties

• Compound Name: 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-14-[2-[2-(2-hydroxyethyl)phenyl]ethyl]-5,18-bis(hydroxymethyl)-29-(1H-indol-5-yl)-30-[(3-phenylpropylamino)methyl]-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12,14,16(37),25,30,32,34-decaen-20-yne-15,33-diol
• PubChem CID: 163098033
• Molecular Formula: C78H93N5O10
• Molecular Weight: 1260.63 g/mol
• Exact Mass: 1259.69
• IUPAC Name: 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-14-[2-[2-(2-hydroxyethyl)phenyl]ethyl]-5,18-bis(hydroxymethyl)-29-(1H-indol-5-yl)-30-[(3-phenylpropylamino)methyl]-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12,14,16(37),25,30,32,34-decaen-20-yne-15,33-diol
• SMILES: CC(C)CC(C)(O)CNCNC1C#CCC(CO)Oc2cc(cc(CCc3ccccc3CCO)c2O)C2Oc3c(c4c(c5c3CCC(CO)O5)-c3ccc(O)c5c3C(C4)C(c3ccc4[nH]ccc4c3)C(CNCCCc3ccccc3)=C5)CC12OCNC1CCCC1
• InChI: InChI=1S/C78H93N5O10/c1-48(2)40-77(3,89)45-80-46-82-69-21-11-20-58(43-85)91-68-38-55(36-54(73(68)88)23-22-50-16-7-8-17-51(50)31-34-84)76-78(69,90-47-83-57-18-9-10-19-57)41-65-62-39-64-70(53-24-28-66-52(35-53)30-33-81-66)56(42-79-32-12-15-49-13-5-4-6-14-49)37-63-67(87)29-27-60(71(63)64)72(62)75-61(74(65)93-76)26-25-59(44-86)92-75/h4-8,13-14,16-17,24,27-30,33,35-38,48,57-59,64,69-70,76,79-89H,9-10,12,15,18-20,22-23,25-26,31-32,34,39-47H2,1-3H3
• InChIKey: CUXBHWAQSOPZAL-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 222.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1260.63
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-14-[2-[2-(2-hydroxyethyl)phenyl]ethyl]-5,18-bis(hydroxymethyl)-29-(1H-indol-5-yl)-30-[(3-phenylpropylamino)methyl]-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12,14,16(37),25,30,32,34-decaen-20-yne-15,33-diol?

The IUPAC name of 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-14-[2-[2-(2-hydroxyethyl)phenyl]ethyl]-5,18-bis(hydroxymethyl)-29-(1H-indol-5-yl)-30-[(3-phenylpropylamino)methyl]-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12,14,16(37),25,30,32,34-decaen-20-yne-15,33-diol (CID 163098033) is 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-14-[2-[2-(2-hydroxyethyl)phenyl]ethyl]-5,18-bis(hydroxymethyl)-29-(1H-indol-5-yl)-30-[(3-phenylpropylamino)methyl]-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12,14,16(37),25,30,32,34-decaen-20-yne-15,33-diol.

What is the SMILES notation for 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-14-[2-[2-(2-hydroxyethyl)phenyl]ethyl]-5,18-bis(hydroxymethyl)-29-(1H-indol-5-yl)-30-[(3-phenylpropylamino)methyl]-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12,14,16(37),25,30,32,34-decaen-20-yne-15,33-diol?

The canonical SMILES for 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-14-[2-[2-(2-hydroxyethyl)phenyl]ethyl]-5,18-bis(hydroxymethyl)-29-(1H-indol-5-yl)-30-[(3-phenylpropylamino)methyl]-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12,14,16(37),25,30,32,34-decaen-20-yne-15,33-diol is CC(C)CC(C)(O)CNCNC1C#CCC(CO)Oc2cc(cc(CCc3ccccc3CCO)c2O)C2Oc3c(c4c(c5c3CCC(CO)O5)-c3ccc(O)c5c3C(C4)C(c3ccc4[nH]ccc4c3)C(CNCCCc3ccccc3)=C5)CC12OCNC1CCCC1.

What is the InChIKey of 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-14-[2-[2-(2-hydroxyethyl)phenyl]ethyl]-5,18-bis(hydroxymethyl)-29-(1H-indol-5-yl)-30-[(3-phenylpropylamino)methyl]-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12,14,16(37),25,30,32,34-decaen-20-yne-15,33-diol?

The InChIKey is CUXBHWAQSOPZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H93N5O10/c1-48(2)40-77(3,89)45-80-46-82-69-21-11-20-58(43-85)91-68-38-55(36-54(73(68)88)23-22-50-16-7-8-17-51(50)31-34-84)76-78(69,90-47-83-57-18-9-10-19-57)41-65-62-39-64-70(53-24-28-66-52(35-53)30-33-81-66)56(42-79-32-12-15-49-13-5-4-6-14-49)37-63-67(87)29-27-60(71(63)64)72(62)75-61(74(65)93-76)26-25-59(44-86)92-75/h4-8,13-14,16-17,24,27-30,33,35-38,48,57-59,64,69-70,76,79-89H,9-10,12,15,18-20,22-23,25-26,31-32,34,39-47H2,1-3H3.

What are the key properties of 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-14-[2-[2-(2-hydroxyethyl)phenyl]ethyl]-5,18-bis(hydroxymethyl)-29-(1H-indol-5-yl)-30-[(3-phenylpropylamino)methyl]-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12,14,16(37),25,30,32,34-decaen-20-yne-15,33-diol?

23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-14-[2-[2-(2-hydroxyethyl)phenyl]ethyl]-5,18-bis(hydroxymethyl)-29-(1H-indol-5-yl)-30-[(3-phenylpropylamino)methyl]-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12,14,16(37),25,30,32,34-decaen-20-yne-15,33-diol has a molecular weight of 1260.63 g/mol, XLogP of 10.67, 25 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-14-[2-[2-(2-hydroxyethyl)phenyl]ethyl]-5,18-bis(hydroxymethyl)-29-(1H-indol-5-yl)-30-[(3-phenylpropylamino)methyl]-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12,14,16(37),25,30,32,34-decaen-20-yne-15,33-diol is sourced from PubChem (CID 163098033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).