(1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one

C33H54O8 — CID 102323169

IUPAC(1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
SMILESCO[C@@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C/C=C/C[C@H](C)[C@@H]1C/C=C\C[C@@H](O)[C@@H]2O[C@H]2[C@@H](O)[C@H](C)/C=C(C)/C=C(\C)C(=O)O1
InChIInChI=1S/C33H54O8/c1-19-17-21(3)29(36)32-31(41-32)27(35)15-11-12-16-28(40-33(38)22(4)18-19)20(2)13-9-10-14-26(34)24(6)30(37)23(5)25(7)39-8/h9-12,17-18,20-21,23-32,34-37H,13-16H2,1-8H3/b10-9+,12-11-,19-17+,22-18+/t20-,21+,23+,24+,25-,26-,27+,28-,29-,30-,31-,32-/m0/s1
InChIKeyCKRKOZRHOCFFNN-UHPGMRLYSA-N
MW578.79 g/mol
LogP4.27
Rot. Bonds10

About (1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one

(1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one (PubChem CID 102323169) has the molecular formula C33H54O8 and a molecular weight of 578.79 g/mol. Its IUPAC name is (1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one.

Molecular Properties

Compound Name(1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
PubChem CID102323169
Molecular FormulaC33H54O8
Molecular Weight578.79 g/mol
Exact Mass578.38
IUPAC Name(1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
SMILESCO[C@@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C/C=C/C[C@H](C)[C@@H]1C/C=C\C[C@@H](O)[C@@H]2O[C@H]2[C@@H](O)[C@H](C)/C=C(C)/C=C(\C)C(=O)O1
InChIInChI=1S/C33H54O8/c1-19-17-21(3)29(36)32-31(41-32)27(35)15-11-12-16-28(40-33(38)22(4)18-19)20(2)13-9-10-14-26(34)24(6)30(37)23(5)25(7)39-8/h9-12,17-18,20-21,23-32,34-37H,13-16H2,1-8H3/b10-9+,12-11-,19-17+,22-18+/t20-,21+,23+,24+,25-,26-,27+,28-,29-,30-,31-,32-/m0/s1
InChIKeyCKRKOZRHOCFFNN-UHPGMRLYSA-N
XLogP4.27
TPSA128.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.79
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one with MolForge

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Launch Full Analysis

Related Compounds

7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
CID 163115458
(3E,5E,7R,8R,9E,13E,16S)-16-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-8-hydroxy-3,5,7-trimethyl-1-oxacyclohexadeca-3,5,9,13-tetraen-2-one
CID 163012703
(3E,5Z,7S,9S,11E,13E,15R)-16-[(E,2R,4S,8S,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 159084120
(3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
CID 171492630
(3E,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 132551685
(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
CID 11411327
(3Z,5E,7R,8S,9R,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4R,5E,7Z)-3-hydroxy-4,8-dimethyl-9-oxoundeca-5,7-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 11490032
(2S,4Z)-2-[(1E,4S,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
CID 11581109
(2R,4Z)-2-[(1E,3S,4R,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
CID 102218421
(9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
CID 162992848
(3Z,5E,7R,8S,9R,13Z,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,13-trien-2-one
CID 155817676
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 164538205

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one?
The IUPAC name of (1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one (CID 102323169) is (1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one.
What is the SMILES notation for (1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one?
The canonical SMILES for (1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one is CO[C@@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C/C=C/C[C@H](C)[C@@H]1C/C=C\C[C@@H](O)[C@@H]2O[C@H]2[C@@H](O)[C@H](C)/C=C(C)/C=C(\C)C(=O)O1.
What is the InChIKey of (1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one?
The InChIKey is CKRKOZRHOCFFNN-UHPGMRLYSA-N. The full InChI is InChI=1S/C33H54O8/c1-19-17-21(3)29(36)32-31(41-32)27(35)15-11-12-16-28(40-33(38)22(4)18-19)20(2)13-9-10-14-26(34)24(6)30(37)23(5)25(7)39-8/h9-12,17-18,20-21,23-32,34-37H,13-16H2,1-8H3/b10-9+,12-11-,19-17+,22-18+/t20-,21+,23+,24+,25-,26-,27+,28-,29-,30-,31-,32-/m0/s1.
What are the key properties of (1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one?
(1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one has a molecular weight of 578.79 g/mol, XLogP of 4.27, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one is sourced from PubChem (CID 102323169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).