(2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde

C30H48O8 — CID 59078343

IUPAC(2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)C=O
InChIInChI=1S/C30H48O8/c1-11-23-30(35,15-31)14-18(4)24(32)17(3)13-29(9,10)26(21(7)25(33)22(8)27(34)37-23)38-28-20(6)16(2)12-19(5)36-28/h14-17,19-23,26,28,35H,11-13H2,1-10H3/b18-14+/t16-,17+,19+,20+,21-,22+,23+,26+,28?,30+/m0/s1
InChIKeyIVJRJLKWEZOQRS-NNNSCHTOSA-N
MW536.71 g/mol
LogP4.45
Rot. Bonds4

About (2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde

(2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde (PubChem CID 59078343) has the molecular formula C30H48O8 and a molecular weight of 536.71 g/mol. Its IUPAC name is (2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde.

Molecular Properties

Compound Name(2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde
PubChem CID59078343
Molecular FormulaC30H48O8
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Name(2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)C=O
InChIInChI=1S/C30H48O8/c1-11-23-30(35,15-31)14-18(4)24(32)17(3)13-29(9,10)26(21(7)25(33)22(8)27(34)37-23)38-28-20(6)16(2)12-19(5)36-28/h14-17,19-23,26,28,35H,11-13H2,1-10H3/b18-14+/t16-,17+,19+,20+,21-,22+,23+,26+,28?,30+/m0/s1
InChIKeyIVJRJLKWEZOQRS-NNNSCHTOSA-N
XLogP4.45
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde with MolForge

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Related Compounds

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CID 5282056
(4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione
CID 6440815
(1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2R,4E,6E,8Z,10R,12E,14E,16Z,18S,19Z)-10,18-Dihydroxy-12,16,19-trimethyl-11,22-dioxooxacyclodocosa-4,6,8,12,14,16,19-heptaen-2-YL]-2,11-dihydroxy-1,10-dimethyl-9-oxotrideca-3,5,7-trien-1-YL 6-deoxy-2,4-DI-O-methyl-beta-L-galactopyranoside
CID 11840976
(4E,6R,7E,9E,11E,14S,15E,17E,19E)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione
CID 171354645
(4Z,7Z,9Z,11Z,15Z,17Z,19Z)-22-[(6E,8E,10E)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione
CID 101647536
Pulvomycin C
CID 156583007
Pulvomycin B
CID 156583008
(3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162882667
(3S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162886586
(9E)-12-ethyl-11-hydroxy-6-(3-hydroxytetrahydropyran-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 6478433
(3S,5R,6R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 59078290
(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
CID 59078304

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde?
The IUPAC name of (2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde (CID 59078343) is (2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde.
What is the SMILES notation for (2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde?
The canonical SMILES for (2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)C=O.
What is the InChIKey of (2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde?
The InChIKey is IVJRJLKWEZOQRS-NNNSCHTOSA-N. The full InChI is InChI=1S/C30H48O8/c1-11-23-30(35,15-31)14-18(4)24(32)17(3)13-29(9,10)26(21(7)25(33)22(8)27(34)37-23)38-28-20(6)16(2)12-19(5)36-28/h14-17,19-23,26,28,35H,11-13H2,1-10H3/b18-14+/t16-,17+,19+,20+,21-,22+,23+,26+,28?,30+/m0/s1.
What are the key properties of (2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde?
(2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde has a molecular weight of 536.71 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde is sourced from PubChem (CID 59078343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).