(1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C34H40N6O8S4 — CID 70684081

IUPAC(1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCS[C@@]1(CO)C(=O)N2[C@H]3Nc4ccccc4C3([C@@]34c5ccccc5N[C@@H]3N3C(=O)[C@](CO)(SC)N(C)C(=O)[C@@]3(SC)[C@H]4O)[C@H](O)[C@]2(SC)C(=O)N1C
InChIInChI=1S/C34H40N6O8S4/c1-37-27(47)33(51-5)21(43)31(17-11-7-9-13-19(17)35-23(31)39(33)25(45)29(37,15-41)49-3)32-18-12-8-10-14-20(18)36-24(32)40-26(46)30(16-42,50-4)38(2)28(48)34(40,52-6)22(32)44/h7-14,21-24,35-36,41-44H,15-16H2,1-6H3/t21-,22-,23+,24+,29-,30-,31+,32?,33-,34-/m0/s1
InChIKeyVNGGJOJJOWAMMM-GOBDJBKVSA-N
MW789.00 g/mol
LogP-0.06
Rot. Bonds7

About (1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 70684081) has the molecular formula C34H40N6O8S4 and a molecular weight of 789.00 g/mol. Its IUPAC name is (1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID70684081
Molecular FormulaC34H40N6O8S4
Molecular Weight789.00 g/mol
Exact Mass788.18
IUPAC Name(1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCS[C@@]1(CO)C(=O)N2[C@H]3Nc4ccccc4C3([C@@]34c5ccccc5N[C@@H]3N3C(=O)[C@](CO)(SC)N(C)C(=O)[C@@]3(SC)[C@H]4O)[C@H](O)[C@]2(SC)C(=O)N1C
InChIInChI=1S/C34H40N6O8S4/c1-37-27(47)33(51-5)21(43)31(17-11-7-9-13-19(17)35-23(31)39(33)25(45)29(37,15-41)49-3)32-18-12-8-10-14-20(18)36-24(32)40-26(46)30(16-42,50-4)38(2)28(48)34(40,52-6)22(32)44/h7-14,21-24,35-36,41-44H,15-16H2,1-6H3/t21-,22-,23+,24+,29-,30-,31+,32?,33-,34-/m0/s1
InChIKeyVNGGJOJJOWAMMM-GOBDJBKVSA-N
XLogP-0.06
TPSA186.22 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.00
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 70684081) is (1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is CS[C@@]1(CO)C(=O)N2[C@H]3Nc4ccccc4C3([C@@]34c5ccccc5N[C@@H]3N3C(=O)[C@](CO)(SC)N(C)C(=O)[C@@]3(SC)[C@H]4O)[C@H](O)[C@]2(SC)C(=O)N1C.
What is the InChIKey of (1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is VNGGJOJJOWAMMM-GOBDJBKVSA-N. The full InChI is InChI=1S/C34H40N6O8S4/c1-37-27(47)33(51-5)21(43)31(17-11-7-9-13-19(17)35-23(31)39(33)25(45)29(37,15-41)49-3)32-18-12-8-10-14-20(18)36-24(32)40-26(46)30(16-42,50-4)38(2)28(48)34(40,52-6)22(32)44/h7-14,21-24,35-36,41-44H,15-16H2,1-6H3/t21-,22-,23+,24+,29-,30-,31+,32?,33-,34-/m0/s1.
What are the key properties of (1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 789.00 g/mol, XLogP of -0.06, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 70684081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).