[(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate

C30H46O13 — CID 59971277

IUPAC[(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
SMILESCC1=C2C(OC(=O)COC3OC(CO)C(O)C(O)C3O)C(=O)[C@]3(C)C(O)C[C@H]4CCC4(O)C3[C@H](C)C(O)(CC1O)C2(C)C
InChIInChI=1S/C30H46O13/c1-12-15(32)9-30(40)13(2)24-28(5,17(33)8-14-6-7-29(14,24)39)25(38)23(19(12)27(30,3)4)43-18(34)11-41-26-22(37)21(36)20(35)16(10-31)42-26/h13-17,20-24,26,31-33,35-37,39-40H,6-11H2,1-5H3/t13-,14+,15?,16?,17?,20?,21?,22?,23?,24?,26?,28+,29?,30?/m0/s1
InChIKeyVYTMBDJLJISPQF-BSMVOHTJSA-N
MW614.69 g/mol
LogP-1.70
Rot. Bonds5

About [(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate

[(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate (PubChem CID 59971277) has the molecular formula C30H46O13 and a molecular weight of 614.69 g/mol. Its IUPAC name is [(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate.

Molecular Properties

Compound Name[(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
PubChem CID59971277
Molecular FormulaC30H46O13
Molecular Weight614.69 g/mol
Exact Mass614.29
IUPAC Name[(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
SMILESCC1=C2C(OC(=O)COC3OC(CO)C(O)C(O)C3O)C(=O)[C@]3(C)C(O)C[C@H]4CCC4(O)C3[C@H](C)C(O)(CC1O)C2(C)C
InChIInChI=1S/C30H46O13/c1-12-15(32)9-30(40)13(2)24-28(5,17(33)8-14-6-7-29(14,24)39)25(38)23(19(12)27(30,3)4)43-18(34)11-41-26-22(37)21(36)20(35)16(10-31)42-26/h13-17,20-24,26,31-33,35-37,39-40H,6-11H2,1-5H3/t13-,14+,15?,16?,17?,20?,21?,22?,23?,24?,26?,28+,29?,30?/m0/s1
InChIKeyVYTMBDJLJISPQF-BSMVOHTJSA-N
XLogP-1.70
TPSA223.67 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 5-1.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate with MolForge

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Related Compounds

[(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate
CID 59941484
actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59971267
[(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate
CID 59111452
actinium;(4S,10S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 159435785
actinium;(4S,10S)-1,4,15-trihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 159271603
actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 59077046
(2R,3R,4S,5S,6R)-2-[[(1R,2S,4R,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11121133
methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
CID 68574983
[(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59971296
actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59971293
(4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate
CID 74074702
(1S,4S,7S,9S,10R,13R,14R)-7,14-dihydroxy-5,5,9-trimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 162966287

Frequently Asked Questions

What is the IUPAC name of [(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate?
The IUPAC name of [(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate (CID 59971277) is [(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate.
What is the SMILES notation for [(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate?
The canonical SMILES for [(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate is CC1=C2C(OC(=O)COC3OC(CO)C(O)C(O)C3O)C(=O)[C@]3(C)C(O)C[C@H]4CCC4(O)C3[C@H](C)C(O)(CC1O)C2(C)C.
What is the InChIKey of [(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate?
The InChIKey is VYTMBDJLJISPQF-BSMVOHTJSA-N. The full InChI is InChI=1S/C30H46O13/c1-12-15(32)9-30(40)13(2)24-28(5,17(33)8-14-6-7-29(14,24)39)25(38)23(19(12)27(30,3)4)43-18(34)11-41-26-22(37)21(36)20(35)16(10-31)42-26/h13-17,20-24,26,31-33,35-37,39-40H,6-11H2,1-5H3/t13-,14+,15?,16?,17?,20?,21?,22?,23?,24?,26?,28+,29?,30?/m0/s1.
What are the key properties of [(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate?
[(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate has a molecular weight of 614.69 g/mol, XLogP of -1.70, 5 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate is sourced from PubChem (CID 59971277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).