(3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione

C34H44O15 — CID 134716623

IUPAC(3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione
SMILESC[C@@H]1OC(=O)[C@@H](C2([C@H]3CC(=O)CC[C@H](C)OC(=O)/C=C/[C@@H](O)[C@H](C)OC3=O)C(=O)C[C@H](C)OC2=O)CC(=O)CC[C@H](C)OC(=O)/C=C/[C@H]1O
InChIInChI=1S/C34H44O15/c1-17-6-8-22(35)15-24(31(42)48-20(4)26(37)10-12-29(40)45-17)34(28(39)14-19(3)47-33(34)44)25-16-23(36)9-7-18(2)46-30(41)13-11-27(38)21(5)49-32(25)43/h10-13,17-21,24-27,37-38H,6-9,14-16H2,1-5H3/b12-10+,13-11+/t17-,18-,19-,20-,21-,24-,25-,26+,27+/m0/s1
InChIKeyWPPOFQTZLGPDIZ-VPNZNENOSA-N
MW692.71 g/mol
LogP1.18
Rot. Bonds2

About (3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione

(3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione (PubChem CID 134716623) has the molecular formula C34H44O15 and a molecular weight of 692.71 g/mol. Its IUPAC name is (3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione.

Molecular Properties

Compound Name(3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione
PubChem CID134716623
Molecular FormulaC34H44O15
Molecular Weight692.71 g/mol
Exact Mass692.27
IUPAC Name(3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione
SMILESC[C@@H]1OC(=O)[C@@H](C2([C@H]3CC(=O)CC[C@H](C)OC(=O)/C=C/[C@@H](O)[C@H](C)OC3=O)C(=O)C[C@H](C)OC2=O)CC(=O)CC[C@H](C)OC(=O)/C=C/[C@H]1O
InChIInChI=1S/C34H44O15/c1-17-6-8-22(35)15-24(31(42)48-20(4)26(37)10-12-29(40)45-17)34(28(39)14-19(3)47-33(34)44)25-16-23(36)9-7-18(2)46-30(41)13-11-27(38)21(5)49-32(25)43/h10-13,17-21,24-27,37-38H,6-9,14-16H2,1-5H3/b12-10+,13-11+/t17-,18-,19-,20-,21-,24-,25-,26+,27+/m0/s1
InChIKeyWPPOFQTZLGPDIZ-VPNZNENOSA-N
XLogP1.18
TPSA223.17 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.71
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione?
The IUPAC name of (3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione (CID 134716623) is (3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione.
What is the SMILES notation for (3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione?
The canonical SMILES for (3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione is C[C@@H]1OC(=O)[C@@H](C2([C@H]3CC(=O)CC[C@H](C)OC(=O)/C=C/[C@@H](O)[C@H](C)OC3=O)C(=O)C[C@H](C)OC2=O)CC(=O)CC[C@H](C)OC(=O)/C=C/[C@H]1O.
What is the InChIKey of (3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione?
The InChIKey is WPPOFQTZLGPDIZ-VPNZNENOSA-N. The full InChI is InChI=1S/C34H44O15/c1-17-6-8-22(35)15-24(31(42)48-20(4)26(37)10-12-29(40)45-17)34(28(39)14-19(3)47-33(34)44)25-16-23(36)9-7-18(2)46-30(41)13-11-27(38)21(5)49-32(25)43/h10-13,17-21,24-27,37-38H,6-9,14-16H2,1-5H3/b12-10+,13-11+/t17-,18-,19-,20-,21-,24-,25-,26+,27+/m0/s1.
What are the key properties of (3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione?
(3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione has a molecular weight of 692.71 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione is sourced from PubChem (CID 134716623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).