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]-23-[(spiro[4.5]decan-9-ylamino)methoxy]-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

C83H101N5O10 — CID 162933373

About 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]-23-[(spiro[4.5]decan-9-ylamino)methoxy]-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

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]-23-[(spiro[4.5]decan-9-ylamino)methoxy]-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 162933373) has the molecular formula C83H101N5O10 and a molecular weight of 1328.75 g/mol. Its IUPAC name is 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]-23-[(spiro[4.5]decan-9-ylamino)methoxy]-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: 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]-23-[(spiro[4.5]decan-9-ylamino)methoxy]-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: 162933373
• Molecular Formula: C83H101N5O10
• Molecular Weight: 1328.75 g/mol
• Exact Mass: 1327.75
• IUPAC Name: 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]-23-[(spiro[4.5]decan-9-ylamino)methoxy]-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)CC12OCNC1CCCC2(CCCC2)C1
• InChI: InChI=1S/C83H101N5O10/c1-52(2)43-81(3,94)49-85-50-87-73-21-11-20-62(47-90)96-72-41-59(39-58(77(72)93)23-22-54-17-7-8-18-55(54)31-37-89)80-83(73,95-51-88-61-19-12-34-82(44-61)32-9-10-33-82)45-69-66-42-68-74(57-24-28-70-56(38-57)30-36-86-70)60(46-84-35-13-16-53-14-5-4-6-15-53)40-67-71(92)29-27-64(75(67)68)76(66)79-65(78(69)98-80)26-25-63(48-91)97-79/h4-8,14-15,17-18,24,27-30,36,38-41,52,61-63,68,73-74,80,84-94H,9-10,12-13,16,19-20,22-23,25-26,31-35,37,42-51H2,1-3H3
• InChIKey: PUJZMIPJGSVNSQ-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 222.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1328.75
LogP ≤ 5	12.23
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 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]-23-[(spiro[4.5]decan-9-ylamino)methoxy]-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 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]-23-[(spiro[4.5]decan-9-ylamino)methoxy]-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 162933373) is 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]-23-[(spiro[4.5]decan-9-ylamino)methoxy]-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 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]-23-[(spiro[4.5]decan-9-ylamino)methoxy]-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 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]-23-[(spiro[4.5]decan-9-ylamino)methoxy]-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)CC12OCNC1CCCC2(CCCC2)C1.

What is the InChIKey of 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]-23-[(spiro[4.5]decan-9-ylamino)methoxy]-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 PUJZMIPJGSVNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H101N5O10/c1-52(2)43-81(3,94)49-85-50-87-73-21-11-20-62(47-90)96-72-41-59(39-58(77(72)93)23-22-54-17-7-8-18-55(54)31-37-89)80-83(73,95-51-88-61-19-12-34-82(44-61)32-9-10-33-82)45-69-66-42-68-74(57-24-28-70-56(38-57)30-36-86-70)60(46-84-35-13-16-53-14-5-4-6-15-53)40-67-71(92)29-27-64(75(67)68)76(66)79-65(78(69)98-80)26-25-63(48-91)97-79/h4-8,14-15,17-18,24,27-30,36,38-41,52,61-63,68,73-74,80,84-94H,9-10,12-13,16,19-20,22-23,25-26,31-35,37,42-51H2,1-3H3.

What are the key properties of 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]-23-[(spiro[4.5]decan-9-ylamino)methoxy]-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?

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]-23-[(spiro[4.5]decan-9-ylamino)methoxy]-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 1328.75 g/mol, XLogP of 12.23, 25 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-23-[(spiro[4.5]decan-9-ylamino)methoxy]-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 162933373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).