(5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one

C39H40N12O4 — CID 155153528

IUPAC(5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one
SMILESCNc1cc2nc3c(cnn13)C(=O)N1C[C@H](Cc3cc(CNc4cc5nc6c(cnn46)C(=O)N4C[C@@H](CO)[C@@H](Cc6cccc(c6)N5)C4)cc(c3)N2)[C@H](O)C1
InChIInChI=1S/C39H40N12O4/c1-40-34-11-32-45-28-9-22(7-25-17-49(19-31(25)53)39(55)29-14-42-50(34)36(29)46-32)5-23(10-28)13-41-35-12-33-44-27-4-2-3-21(8-27)6-24-16-48(18-26(24)20-52)38(54)30-15-43-51(35)37(30)47-33/h2-5,8-12,14-15,24-26,31,40-41,52-53H,6-7,13,16-20H2,1H3,(H,44,47)(H,45,46)/t24-,25-,26-,31+/m0/s1
InChIKeyBFTNOGYDGWDIOR-WJQRCLFPSA-N
MW740.83 g/mol
LogP3.14
Rot. Bonds5

About (5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one

(5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one (PubChem CID 155153528) has the molecular formula C39H40N12O4 and a molecular weight of 740.83 g/mol. Its IUPAC name is (5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one.

Molecular Properties

Compound Name(5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one
PubChem CID155153528
Molecular FormulaC39H40N12O4
Molecular Weight740.83 g/mol
Exact Mass740.33
IUPAC Name(5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one
SMILESCNc1cc2nc3c(cnn13)C(=O)N1C[C@H](Cc3cc(CNc4cc5nc6c(cnn46)C(=O)N4C[C@@H](CO)[C@@H](Cc6cccc(c6)N5)C4)cc(c3)N2)[C@H](O)C1
InChIInChI=1S/C39H40N12O4/c1-40-34-11-32-45-28-9-22(7-25-17-49(19-31(25)53)39(55)29-14-42-50(34)36(29)46-32)5-23(10-28)13-41-35-12-33-44-27-4-2-3-21(8-27)6-24-16-48(18-26(24)20-52)38(54)30-15-43-51(35)37(30)47-33/h2-5,8-12,14-15,24-26,31,40-41,52-53H,6-7,13,16-20H2,1H3,(H,44,47)(H,45,46)/t24-,25-,26-,31+/m0/s1
InChIKeyBFTNOGYDGWDIOR-WJQRCLFPSA-N
XLogP3.14
TPSA189.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.83
LogP ≤ 53.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one?
The IUPAC name of (5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one (CID 155153528) is (5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one.
What is the SMILES notation for (5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one?
The canonical SMILES for (5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one is CNc1cc2nc3c(cnn13)C(=O)N1C[C@H](Cc3cc(CNc4cc5nc6c(cnn46)C(=O)N4C[C@@H](CO)[C@@H](Cc6cccc(c6)N5)C4)cc(c3)N2)[C@H](O)C1.
What is the InChIKey of (5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one?
The InChIKey is BFTNOGYDGWDIOR-WJQRCLFPSA-N. The full InChI is InChI=1S/C39H40N12O4/c1-40-34-11-32-45-28-9-22(7-25-17-49(19-31(25)53)39(55)29-14-42-50(34)36(29)46-32)5-23(10-28)13-41-35-12-33-44-27-4-2-3-21(8-27)6-24-16-48(18-26(24)20-52)38(54)30-15-43-51(35)37(30)47-33/h2-5,8-12,14-15,24-26,31,40-41,52-53H,6-7,13,16-20H2,1H3,(H,44,47)(H,45,46)/t24-,25-,26-,31+/m0/s1.
What are the key properties of (5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one?
(5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one has a molecular weight of 740.83 g/mol, XLogP of 3.14, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-hydroxy-10-[[[(5S,6R)-5-(hydroxymethyl)-2-oxo-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8(22),9,11,14(21),15,18-heptaen-16-yl]amino]methyl]-16-(methylamino)-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one is sourced from PubChem (CID 155153528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).