12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol

C64H79N5O8 — CID 162825947

IUPAC12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol
SMILESCOc1cc(C2Oc3c(c4c(c5c3CCC(CO)O5)-c3ccc(O)c5c3C(C4)C(c3ccc4[nH]ccc4c3)C(CNCCCc3ccccc3)=C5)CC2(CNCNCC(C)(O)CC(C)C)OCNC2CCCC2)ccc1O
InChIInChI=1S/C64H79N5O8/c1-39(2)31-63(3,73)35-66-37-67-36-64(75-38-69-45-14-8-9-15-45)32-52-49-30-51-57(42-16-21-53-41(27-42)24-26-68-53)44(33-65-25-10-13-40-11-6-5-7-12-40)28-50-54(71)23-20-47(58(50)51)59(49)61-48(19-18-46(34-70)76-61)60(52)77-62(64)43-17-22-55(72)56(29-43)74-4/h5-7,11-12,16-17,20-24,26-29,39,45-46,51,57,62,65-73H,8-10,13-15,18-19,25,30-38H2,1-4H3
InChIKeyVPQMBMHGYRVVDC-UHFFFAOYSA-N
MW1046.36 g/mol
LogP9.84
Rot. Bonds22

About 12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol

12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol (PubChem CID 162825947) has the molecular formula C64H79N5O8 and a molecular weight of 1046.36 g/mol. Its IUPAC name is 12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol.

Molecular Properties

Compound Name12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol
PubChem CID162825947
Molecular FormulaC64H79N5O8
Molecular Weight1046.36 g/mol
Exact Mass1045.59
IUPAC Name12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol
SMILESCOc1cc(C2Oc3c(c4c(c5c3CCC(CO)O5)-c3ccc(O)c5c3C(C4)C(c3ccc4[nH]ccc4c3)C(CNCCCc3ccccc3)=C5)CC2(CNCNCC(C)(O)CC(C)C)OCNC2CCCC2)ccc1O
InChIInChI=1S/C64H79N5O8/c1-39(2)31-63(3,73)35-66-37-67-36-64(75-38-69-45-14-8-9-15-45)32-52-49-30-51-57(42-16-21-53-41(27-42)24-26-68-53)44(33-65-25-10-13-40-11-6-5-7-12-40)28-50-54(71)23-20-47(58(50)51)59(49)61-48(19-18-46(34-70)76-61)60(52)77-62(64)43-17-22-55(72)56(29-43)74-4/h5-7,11-12,16-17,20-24,26-29,39,45-46,51,57,62,65-73H,8-10,13-15,18-19,25,30-38H2,1-4H3
InChIKeyVPQMBMHGYRVVDC-UHFFFAOYSA-N
XLogP9.84
TPSA181.75 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001046.36
LogP ≤ 59.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol?
The IUPAC name of 12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol (CID 162825947) is 12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol.
What is the SMILES notation for 12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol?
The canonical SMILES for 12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol is COc1cc(C2Oc3c(c4c(c5c3CCC(CO)O5)-c3ccc(O)c5c3C(C4)C(c3ccc4[nH]ccc4c3)C(CNCCCc3ccccc3)=C5)CC2(CNCNCC(C)(O)CC(C)C)OCNC2CCCC2)ccc1O.
What is the InChIKey of 12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol?
The InChIKey is VPQMBMHGYRVVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H79N5O8/c1-39(2)31-63(3,73)35-66-37-67-36-64(75-38-69-45-14-8-9-15-45)32-52-49-30-51-57(42-16-21-53-41(27-42)24-26-68-53)44(33-65-25-10-13-40-11-6-5-7-12-40)28-50-54(71)23-20-47(58(50)51)59(49)61-48(19-18-46(34-70)76-61)60(52)77-62(64)43-17-22-55(72)56(29-43)74-4/h5-7,11-12,16-17,20-24,26-29,39,45-46,51,57,62,65-73H,8-10,13-15,18-19,25,30-38H2,1-4H3.
What are the key properties of 12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol?
12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol has a molecular weight of 1046.36 g/mol, XLogP of 9.84, 22 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(cyclopentylamino)methoxy]-12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-[(3-phenylpropylamino)methyl]-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol is sourced from PubChem (CID 162825947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).