methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

C30H45IO10 — CID 178184667

IUPACmethyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
SMILESC=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCC(=O)C[C@H]2O[C@H]3[C@@H](O)[C@H]4O[C@@H](CC(=O)OC)CC[C@@H]4O[C@H]3[C@H]2O)CC1=C
InChIInChI=1S/C30H45IO10/c1-15(17(3)31)11-18(32)6-9-22-16(2)12-20(38-22)7-5-19(33)13-24-26(35)29-30(41-24)27(36)28-23(40-29)10-8-21(39-28)14-25(34)37-4/h15,18,20-24,26-30,32,35-36H,2-3,5-14H2,1,4H3/t15-,18-,20+,21-,22+,23+,24-,26+,27+,28+,29+,30+/m1/s1
InChIKeyDLBMFKFGRZHEGJ-HJQOLVSXSA-N
MW692.58 g/mol
LogP2.92
Rot. Bonds13

About methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (PubChem CID 178184667) has the molecular formula C30H45IO10 and a molecular weight of 692.58 g/mol. Its IUPAC name is methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
PubChem CID178184667
Molecular FormulaC30H45IO10
Molecular Weight692.58 g/mol
Exact Mass692.21
IUPAC Namemethyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
SMILESC=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCC(=O)C[C@H]2O[C@H]3[C@@H](O)[C@H]4O[C@@H](CC(=O)OC)CC[C@@H]4O[C@H]3[C@H]2O)CC1=C
InChIInChI=1S/C30H45IO10/c1-15(17(3)31)11-18(32)6-9-22-16(2)12-20(38-22)7-5-19(33)13-24-26(35)29-30(41-24)27(36)28-23(40-29)10-8-21(39-28)14-25(34)37-4/h15,18,20-24,26-30,32,35-36H,2-3,5-14H2,1,4H3/t15-,18-,20+,21-,22+,23+,24-,26+,27+,28+,29+,30+/m1/s1
InChIKeyDLBMFKFGRZHEGJ-HJQOLVSXSA-N
XLogP2.92
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.58
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The IUPAC name of methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (CID 178184667) is methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is C=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCC(=O)C[C@H]2O[C@H]3[C@@H](O)[C@H]4O[C@@H](CC(=O)OC)CC[C@@H]4O[C@H]3[C@H]2O)CC1=C.
What is the InChIKey of methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The InChIKey is DLBMFKFGRZHEGJ-HJQOLVSXSA-N. The full InChI is InChI=1S/C30H45IO10/c1-15(17(3)31)11-18(32)6-9-22-16(2)12-20(38-22)7-5-19(33)13-24-26(35)29-30(41-24)27(36)28-23(40-29)10-8-21(39-28)14-25(34)37-4/h15,18,20-24,26-30,32,35-36H,2-3,5-14H2,1,4H3/t15-,18-,20+,21-,22+,23+,24-,26+,27+,28+,29+,30+/m1/s1.
What are the key properties of methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate has a molecular weight of 692.58 g/mol, XLogP of 2.92, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-[4-[(2S,5S)-5-[(3R,5R)-3-hydroxy-6-iodo-5-methylhept-6-enyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is sourced from PubChem (CID 178184667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).