(3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione

C33H36N6O8S4 — CID 137326707

IUPAC(3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
SMILESCO[C@@]12C(=O)N(C)[C@@H](CO)C(=O)N1[C@@H]1Nc3ccccc3C1([C@@]13c4ccccc4N[C@@H]1N1C(=O)[C@]4(C(C)C)SSSSC1(C(=O)N4C)C3O)[C@H]2O
InChIInChI=1S/C33H36N6O8S4/c1-15(2)32-28(46)39-25-30(17-11-7-9-13-19(17)35-25,23(43)33(39,27(45)37(32)4)49-51-50-48-32)29-16-10-6-8-12-18(16)34-24(29)38-21(41)20(14-40)36(3)26(44)31(38,47-5)22(29)42/h6-13,15,20,22-25,34-35,40,42-43H,14H2,1-5H3/t20-,22+,23?,24-,25+,29?,30+,31-,32-,33?/m0/s1
InChIKeySNOBMBVOZWFXHF-QZENWQLSSA-N
MW772.95 g/mol
LogP1.16
Rot. Bonds4

About (3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione

(3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione (PubChem CID 137326707) has the molecular formula C33H36N6O8S4 and a molecular weight of 772.95 g/mol. Its IUPAC name is (3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione.

Molecular Properties

Compound Name(3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
PubChem CID137326707
Molecular FormulaC33H36N6O8S4
Molecular Weight772.95 g/mol
Exact Mass772.15
IUPAC Name(3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
SMILESCO[C@@]12C(=O)N(C)[C@@H](CO)C(=O)N1[C@@H]1Nc3ccccc3C1([C@@]13c4ccccc4N[C@@H]1N1C(=O)[C@]4(C(C)C)SSSSC1(C(=O)N4C)C3O)[C@H]2O
InChIInChI=1S/C33H36N6O8S4/c1-15(2)32-28(46)39-25-30(17-11-7-9-13-19(17)35-25,23(43)33(39,27(45)37(32)4)49-51-50-48-32)29-16-10-6-8-12-18(16)34-24(29)38-21(41)20(14-40)36(3)26(44)31(38,47-5)22(29)42/h6-13,15,20,22-25,34-35,40,42-43H,14H2,1-5H3/t20-,22+,23?,24-,25+,29?,30+,31-,32-,33?/m0/s1
InChIKeySNOBMBVOZWFXHF-QZENWQLSSA-N
XLogP1.16
TPSA175.22 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.95
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione?
The IUPAC name of (3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione (CID 137326707) is (3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione.
What is the SMILES notation for (3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione?
The canonical SMILES for (3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione is CO[C@@]12C(=O)N(C)[C@@H](CO)C(=O)N1[C@@H]1Nc3ccccc3C1([C@@]13c4ccccc4N[C@@H]1N1C(=O)[C@]4(C(C)C)SSSSC1(C(=O)N4C)C3O)[C@H]2O.
What is the InChIKey of (3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione?
The InChIKey is SNOBMBVOZWFXHF-QZENWQLSSA-N. The full InChI is InChI=1S/C33H36N6O8S4/c1-15(2)32-28(46)39-25-30(17-11-7-9-13-19(17)35-25,23(43)33(39,27(45)37(32)4)49-51-50-48-32)29-16-10-6-8-12-18(16)34-24(29)38-21(41)20(14-40)36(3)26(44)31(38,47-5)22(29)42/h6-13,15,20,22-25,34-35,40,42-43H,14H2,1-5H3/t20-,22+,23?,24-,25+,29?,30+,31-,32-,33?/m0/s1.
What are the key properties of (3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione?
(3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione has a molecular weight of 772.95 g/mol, XLogP of 1.16, 4 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione is sourced from PubChem (CID 137326707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).