[(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

C30H38O11 — CID 91225441

IUPAC[(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
SMILESCOC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@](C)(O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
InChIInChI=1S/C30H38O11/c1-15-19-20(32)22(33)28(5)17(31)12-18-29(14-39-18,41-25(35)38-6)21(28)23(40-24(34)16-10-8-7-9-11-16)30(37,26(19,2)3)13-27(15,4)36/h7-11,15,17-19,21,23,31,36-37H,12-14H2,1-6H3/t15?,17-,18+,19?,21?,23?,27+,28+,29-,30+/m0/s1
InChIKeyPDVSELBTTLHGOO-BVRWMYKZSA-N
MW574.62 g/mol
LogP1.84
Rot. Bonds3

About [(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

[(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (PubChem CID 91225441) has the molecular formula C30H38O11 and a molecular weight of 574.62 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
PubChem CID91225441
Molecular FormulaC30H38O11
Molecular Weight574.62 g/mol
Exact Mass574.24
IUPAC Name[(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
SMILESCOC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@](C)(O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
InChIInChI=1S/C30H38O11/c1-15-19-20(32)22(33)28(5)17(31)12-18-29(14-39-18,41-25(35)38-6)21(28)23(40-24(34)16-10-8-7-9-11-16)30(37,26(19,2)3)13-27(15,4)36/h7-11,15,17-19,21,23,31,36-37H,12-14H2,1-6H3/t15?,17-,18+,19?,21?,23?,27+,28+,29-,30+/m0/s1
InChIKeyPDVSELBTTLHGOO-BVRWMYKZSA-N
XLogP1.84
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,4S,9S,10S,15S)-1,15-dihydroxy-4-methoxycarbonyloxy-9-[methoxy-di(propan-2-yl)silyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 91111273
[(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 71195142
[(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol
CID 91507014
(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid
CID 58875402
[(1S,2S,4S,9R,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 90907276
(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid
CID 58875416
[(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 54257501
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate
CID 91230403
[(1S,2S,3R,4S,7R,9R,10S,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 91180070
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminoacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 123158428
[(1S,2S,4S,9S,10S,15S)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91190575
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium
CID 59060242

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
The IUPAC name of [(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (CID 91225441) is [(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
The canonical SMILES for [(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@](C)(O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.
What is the InChIKey of [(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
The InChIKey is PDVSELBTTLHGOO-BVRWMYKZSA-N. The full InChI is InChI=1S/C30H38O11/c1-15-19-20(32)22(33)28(5)17(31)12-18-29(14-39-18,41-25(35)38-6)21(28)23(40-24(34)16-10-8-7-9-11-16)30(37,26(19,2)3)13-27(15,4)36/h7-11,15,17-19,21,23,31,36-37H,12-14H2,1-6H3/t15?,17-,18+,19?,21?,23?,27+,28+,29-,30+/m0/s1.
What are the key properties of [(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
[(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate has a molecular weight of 574.62 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is sourced from PubChem (CID 91225441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).