22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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

C67H81N5O10 — CID 162826524

IUPAC22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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
SMILESCNCOC12Cc3c4c(c5c(c3OC1c1cc(CCCO)c(O)c(c1)OC(CO)CC#CC2NCNCC(C)(O)CC(C)C)CCC(CO)O5)-c1ccc(O)c2c1C(C4)C(c1ccc3[nH]ccc3c1)C(CNCCCc1ccccc1)=C2
InChIInChI=1S/C67H81N5O10/c1-40(2)32-66(3,78)37-70-38-72-58-16-8-15-47(35-74)80-57-30-45(28-44(62(57)77)14-10-26-73)65-67(58,79-39-68-4)33-54-51-31-53-59(43-17-21-55-42(27-43)23-25-71-55)46(34-69-24-9-13-41-11-6-5-7-12-41)29-52-56(76)22-20-49(60(52)53)61(51)64-50(63(54)82-65)19-18-48(36-75)81-64/h5-7,11-12,17,20-23,25,27-30,40,47-48,53,58-59,65,68-78H,9-10,13-15,18-19,24,26,31-39H2,1-4H3
InChIKeyYFYHHGCRTZREPN-UHFFFAOYSA-N
MW1116.41 g/mol
LogP7.96
Rot. Bonds22

About 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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

22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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 162826524) has the molecular formula C67H81N5O10 and a molecular weight of 1116.41 g/mol. Its IUPAC name is 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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 Name22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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 CID162826524
Molecular FormulaC67H81N5O10
Molecular Weight1116.41 g/mol
Exact Mass1115.60
IUPAC Name22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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
SMILESCNCOC12Cc3c4c(c5c(c3OC1c1cc(CCCO)c(O)c(c1)OC(CO)CC#CC2NCNCC(C)(O)CC(C)C)CCC(CO)O5)-c1ccc(O)c2c1C(C4)C(c1ccc3[nH]ccc3c1)C(CNCCCc1ccccc1)=C2
InChIInChI=1S/C67H81N5O10/c1-40(2)32-66(3,78)37-70-38-72-58-16-8-15-47(35-74)80-57-30-45(28-44(62(57)77)14-10-26-73)65-67(58,79-39-68-4)33-54-51-31-53-59(43-17-21-55-42(27-43)23-25-71-55)46(34-69-24-9-13-41-11-6-5-7-12-41)29-52-56(76)22-20-49(60(52)53)61(51)64-50(63(54)82-65)19-18-48(36-75)81-64/h5-7,11-12,17,20-23,25,27-30,40,47-48,53,58-59,65,68-78H,9-10,13-15,18-19,24,26,31-39H2,1-4H3
InChIKeyYFYHHGCRTZREPN-UHFFFAOYSA-N
XLogP7.96
TPSA222.21 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001116.41
LogP ≤ 57.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

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'}

Analyze 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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 162826524) is 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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 CNCOC12Cc3c4c(c5c(c3OC1c1cc(CCCO)c(O)c(c1)OC(CO)CC#CC2NCNCC(C)(O)CC(C)C)CCC(CO)O5)-c1ccc(O)c2c1C(C4)C(c1ccc3[nH]ccc3c1)C(CNCCCc1ccccc1)=C2.
What is the InChIKey of 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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 YFYHHGCRTZREPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H81N5O10/c1-40(2)32-66(3,78)37-70-38-72-58-16-8-15-47(35-74)80-57-30-45(28-44(62(57)77)14-10-26-73)65-67(58,79-39-68-4)33-54-51-31-53-59(43-17-21-55-42(27-43)23-25-71-55)46(34-69-24-9-13-41-11-6-5-7-12-41)29-52-56(76)22-20-49(60(52)53)61(51)64-50(63(54)82-65)19-18-48(36-75)81-64/h5-7,11-12,17,20-23,25,27-30,40,47-48,53,58-59,65,68-78H,9-10,13-15,18-19,24,26,31-39H2,1-4H3.
What are the key properties of 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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?
22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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 1116.41 g/mol, XLogP of 7.96, 22 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]-5,18-bis(hydroxymethyl)-14-(3-hydroxypropyl)-29-(1H-indol-5-yl)-23-(methylaminomethoxy)-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 162826524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).