(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C37H62O8 — CID 46881063

IUPAC(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCO[C@H]1/C=C/C=C(\C)C[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C37H62O8/c1-21(2)34-27(8)31(42-12)20-37(43-13,45-34)29(10)33(39)28(9)35-30(41-11)16-14-15-22(3)17-24(5)32(38)25(6)18-23(4)19-26(7)36(40)44-35/h14-16,18-19,21,24-25,27-35,38-39H,17,20H2,1-13H3/b16-14+,22-15+,23-18+,26-19+/t24-,25+,27-,28-,29-,30-,31+,32-,33+,34+,35+,37+/m0/s1
InChIKeyPAGBVILHCALCEY-FZFDFKDXSA-N
MW634.90 g/mol
LogP6.42
Rot. Bonds8

About (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 46881063) has the molecular formula C37H62O8 and a molecular weight of 634.90 g/mol. Its IUPAC name is (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

Compound Name(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID46881063
Molecular FormulaC37H62O8
Molecular Weight634.90 g/mol
Exact Mass634.44
IUPAC Name(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCO[C@H]1/C=C/C=C(\C)C[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C37H62O8/c1-21(2)34-27(8)31(42-12)20-37(43-13,45-34)29(10)33(39)28(9)35-30(41-11)16-14-15-22(3)17-24(5)32(38)25(6)18-23(4)19-26(7)36(40)44-35/h14-16,18-19,21,24-25,27-35,38-39H,17,20H2,1-13H3/b16-14+,22-15+,23-18+,26-19+/t24-,25+,27-,28-,29-,30-,31+,32-,33+,34+,35+,37+/m0/s1
InChIKeyPAGBVILHCALCEY-FZFDFKDXSA-N
XLogP6.42
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.90
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The IUPAC name of (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 46881063) is (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.
What is the SMILES notation for (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The canonical SMILES for (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CO[C@H]1/C=C/C=C(\C)C[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1.
What is the InChIKey of (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The InChIKey is PAGBVILHCALCEY-FZFDFKDXSA-N. The full InChI is InChI=1S/C37H62O8/c1-21(2)34-27(8)31(42-12)20-37(43-13,45-34)29(10)33(39)28(9)35-30(41-11)16-14-15-22(3)17-24(5)32(38)25(6)18-23(4)19-26(7)36(40)44-35/h14-16,18-19,21,24-25,27-35,38-39H,17,20H2,1-13H3/b16-14+,22-15+,23-18+,26-19+/t24-,25+,27-,28-,29-,30-,31+,32-,33+,34+,35+,37+/m0/s1.
What are the key properties of (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 634.90 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 46881063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).