[(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate

C30H48O8 — CID 52943257

IUPAC[(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate
SMILESCCC(=O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C
InChIInChI=1S/C30H48O8/c1-8-24(33)21(5)29-25(37-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(36-22(6)31)30(7,35)15-14-23(32)17-27(34)38-28/h9-11,18,20-21,23,25-26,28-29,32,35H,8,12-17H2,1-7H3/b10-9+,19-11+/t18-,20+,21-,23-,25-,26+,28-,29-,30-/m1/s1
InChIKeyVKZRXAOUJBHCJL-TXZJFZMISA-N
MW536.71 g/mol
LogP4.45
Rot. Bonds9

About [(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate

[(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate (PubChem CID 52943257) has the molecular formula C30H48O8 and a molecular weight of 536.71 g/mol. Its IUPAC name is [(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate
PubChem CID52943257
Molecular FormulaC30H48O8
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Name[(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate
SMILESCCC(=O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C
InChIInChI=1S/C30H48O8/c1-8-24(33)21(5)29-25(37-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(36-22(6)31)30(7,35)15-14-23(32)17-27(34)38-28/h9-11,18,20-21,23,25-26,28-29,32,35H,8,12-17H2,1-7H3/b10-9+,19-11+/t18-,20+,21-,23-,25-,26+,28-,29-,30-/m1/s1
InChIKeyVKZRXAOUJBHCJL-TXZJFZMISA-N
XLogP4.45
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate with MolForge

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Related Compounds

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CID 16202130
[(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-oxacyclododec-6-yl] acetate
CID 52944386
A6Fdp4xds3
CID 44186357
[(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-oxacyclododec-6-yl] acetate
CID 52946850
amphidinolide B1
CID 21773232
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(3R,6R,7S,8E,10S,11S,12E,14E,16R,18R,19R,20R,21S)-7-acetoxy-3,6,16,21-tetrahydroxy-6,10,12,16,20-pentamethyl-18,19-epoxytricosa-8,12,14-triene-11-olide
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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate?
The IUPAC name of [(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate (CID 52943257) is [(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate.
What is the SMILES notation for [(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate?
The canonical SMILES for [(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate is CCC(=O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C.
What is the InChIKey of [(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate?
The InChIKey is VKZRXAOUJBHCJL-TXZJFZMISA-N. The full InChI is InChI=1S/C30H48O8/c1-8-24(33)21(5)29-25(37-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(36-22(6)31)30(7,35)15-14-23(32)17-27(34)38-28/h9-11,18,20-21,23,25-26,28-29,32,35H,8,12-17H2,1-7H3/b10-9+,19-11+/t18-,20+,21-,23-,25-,26+,28-,29-,30-/m1/s1.
What are the key properties of [(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate?
[(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate has a molecular weight of 536.71 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-oxacyclododec-6-yl] acetate is sourced from PubChem (CID 52943257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).