methyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate

C28H34O9 — CID 101252259

IUPACmethyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate
SMILESC=C1C=C2[C@]34CC[C@H](OC(C)=O)C(C)(C)C3[C@H](C[C@]2(C)[C@]2(C(=O)OC)C(=O)[C@](C)(O)C(=O)[C@]12C)OC4=O
InChIInChI=1S/C28H34O9/c1-13-11-16-24(5,28(22(33)35-8)20(31)26(7,34)19(30)25(13,28)6)12-15-18-23(3,4)17(36-14(2)29)9-10-27(16,18)21(32)37-15/h11,15,17-18,34H,1,9-10,12H2,2-8H3/t15-,17-,18?,24-,25-,26+,27+,28+/m0/s1
InChIKeyPJBZWVDHHJBMHH-KMCSYOIWSA-N
MW514.57 g/mol
LogP2.24
Rot. Bonds2

About methyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate

methyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate (PubChem CID 101252259) has the molecular formula C28H34O9 and a molecular weight of 514.57 g/mol. Its IUPAC name is methyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate
PubChem CID101252259
Molecular FormulaC28H34O9
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC Namemethyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate
SMILESC=C1C=C2[C@]34CC[C@H](OC(C)=O)C(C)(C)C3[C@H](C[C@]2(C)[C@]2(C(=O)OC)C(=O)[C@](C)(O)C(=O)[C@]12C)OC4=O
InChIInChI=1S/C28H34O9/c1-13-11-16-24(5,28(22(33)35-8)20(31)26(7,34)19(30)25(13,28)6)12-15-18-23(3,4)17(36-14(2)29)9-10-27(16,18)21(32)37-15/h11,15,17-18,34H,1,9-10,12H2,2-8H3/t15-,17-,18?,24-,25-,26+,27+,28+/m0/s1
InChIKeyPJBZWVDHHJBMHH-KMCSYOIWSA-N
XLogP2.24
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate with MolForge

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Related Compounds

methyl (1R,4S,5R,7S,9S,10R,12R,13S,15R)-15-acetyloxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19,20-dioxahexacyclo[10.5.2.14,7.01,13.02,10.05,9]icos-2-ene-9-carboxylate
CID 139587090
methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate
CID 38348372
methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate
CID 101252251
methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 124910047
methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate
CID 139585192
[(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate
CID 177458723
methyl (1S,2S,5R,7R,9R,10S,13R,15R)-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,17-trioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate
CID 46834284
(3,3,7-trimethyl-9-methylidene-10-oxo-4-tricyclo[5.4.0.02,8]undecanyl) acetate
CID 4555705
methyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate
CID 71663585
methyl (4aS,6aR,6bS,8aR,10S,12aS,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 93077812
methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 129460552
[(1R,3S,4R,7R,8R,11R,12R)-3-acetyloxy-8-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate
CID 163057115

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate?
The IUPAC name of methyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate (CID 101252259) is methyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate.
What is the SMILES notation for methyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate?
The canonical SMILES for methyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate is C=C1C=C2[C@]34CC[C@H](OC(C)=O)C(C)(C)C3[C@H](C[C@]2(C)[C@]2(C(=O)OC)C(=O)[C@](C)(O)C(=O)[C@]12C)OC4=O.
What is the InChIKey of methyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate?
The InChIKey is PJBZWVDHHJBMHH-KMCSYOIWSA-N. The full InChI is InChI=1S/C28H34O9/c1-13-11-16-24(5,28(22(33)35-8)20(31)26(7,34)19(30)25(13,28)6)12-15-18-23(3,4)17(36-14(2)29)9-10-27(16,18)21(32)37-15/h11,15,17-18,34H,1,9-10,12H2,2-8H3/t15-,17-,18?,24-,25-,26+,27+,28+/m0/s1.
What are the key properties of methyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate?
methyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate has a molecular weight of 514.57 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate is sourced from PubChem (CID 101252259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).