[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate

C30H40O14 — CID 10484056

IUPAC[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate
SMILESC=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(O)[C@@]4(C)CO[C@]3(C)C(=O)C[C@H]4[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C30H40O14/c1-13-20(36)10-22(41-15(3)32)29(12-39-14(2)31)23(13)24(42-16(4)33)19-9-21(37)28(8)30(38,27(19,7)11-40-28)26(44-18(6)35)25(29)43-17(5)34/h19-20,22-26,36,38H,1,9-12H2,2-8H3/t19-,20-,22-,23-,24+,25-,26-,27-,28+,29+,30-/m0/s1
InChIKeyNLAYBBWKEUNLKD-LQCJOEJLSA-N
MW624.64 g/mol
LogP0.33
Rot. Bonds6

About [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate

[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate (PubChem CID 10484056) has the molecular formula C30H40O14 and a molecular weight of 624.64 g/mol. Its IUPAC name is [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate
PubChem CID10484056
Molecular FormulaC30H40O14
Molecular Weight624.64 g/mol
Exact Mass624.24
IUPAC Name[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate
SMILESC=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(O)[C@@]4(C)CO[C@]3(C)C(=O)C[C@H]4[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C30H40O14/c1-13-20(36)10-22(41-15(3)32)29(12-39-14(2)31)23(13)24(42-16(4)33)19-9-21(37)28(8)30(38,27(19,7)11-40-28)26(44-18(6)35)25(29)43-17(5)34/h19-20,22-26,36,38H,1,9-12H2,2-8H3/t19-,20-,22-,23-,24+,25-,26-,27-,28+,29+,30-/m0/s1
InChIKeyNLAYBBWKEUNLKD-LQCJOEJLSA-N
XLogP0.33
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate?
The IUPAC name of [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate (CID 10484056) is [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate?
The canonical SMILES for [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate is C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(O)[C@@]4(C)CO[C@]3(C)C(=O)C[C@H]4[C@@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate?
The InChIKey is NLAYBBWKEUNLKD-LQCJOEJLSA-N. The full InChI is InChI=1S/C30H40O14/c1-13-20(36)10-22(41-15(3)32)29(12-39-14(2)31)23(13)24(42-16(4)33)19-9-21(37)28(8)30(38,27(19,7)11-40-28)26(44-18(6)35)25(29)43-17(5)34/h19-20,22-26,36,38H,1,9-12H2,2-8H3/t19-,20-,22-,23-,24+,25-,26-,27-,28+,29+,30-/m0/s1.
What are the key properties of [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate?
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate has a molecular weight of 624.64 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate is sourced from PubChem (CID 10484056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).