(1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid

C27H38O10 — CID 98042582

IUPAC(1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@H](C(=O)O)OC(=O)C5OC543)[C@]21C
InChIInChI=1S/C27H38O10/c1-12(28)34-17-11-18(35-13(2)29)25(6)14-8-9-24(5)19(21(31)32)36-22(33)20-27(24,37-20)26(14,7)16(30)10-15(25)23(17,3)4/h14-20,30H,8-11H2,1-7H3,(H,31,32)/t14?,15?,16-,17-,18+,19+,20?,24+,25-,26+,27?/m1/s1
InChIKeyGHGXWRKDMQBFIN-NECOJJBBSA-N
MW522.59 g/mol
LogP2.24
Rot. Bonds3

About (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid

(1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid (PubChem CID 98042582) has the molecular formula C27H38O10 and a molecular weight of 522.59 g/mol. Its IUPAC name is (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid
PubChem CID98042582
Molecular FormulaC27H38O10
Molecular Weight522.59 g/mol
Exact Mass522.25
IUPAC Name(1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@H](C(=O)O)OC(=O)C5OC543)[C@]21C
InChIInChI=1S/C27H38O10/c1-12(28)34-17-11-18(35-13(2)29)25(6)14-8-9-24(5)19(21(31)32)36-22(33)20-27(24,37-20)26(14,7)16(30)10-15(25)23(17,3)4/h14-20,30H,8-11H2,1-7H3,(H,31,32)/t14?,15?,16-,17-,18+,19+,20?,24+,25-,26+,27?/m1/s1
InChIKeyGHGXWRKDMQBFIN-NECOJJBBSA-N
XLogP2.24
TPSA148.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid with MolForge

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Related Compounds

[(1S,2S,8S,12R)-13-acetyloxy-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] acetate
CID 16757925
[(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
CID 163093585
[(1S,7S,8S,12S,13S,15R,19R)-13-acetyloxy-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 6708634
methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate
CID 70908105
[(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate
CID 163060117
methyl (1S,8S,12R)-19-acetyloxy-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate
CID 16758085
[(1S,2R,4S,12S,15R,19R)-7-(furan-3-yl)-1,8,12,13,15,16,16-heptamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 58100828
[(1S,2R,4S,7S,8S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
CID 101362570
[(1S,2S,4R,7S,8S,11R,12S,15R,17S,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 163051497
[(1S,2R,4S,6S,7S,10R,11S,12S,14R,16S,18R)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] 2-hydroxy-3-methylbutanoate
CID 101425866
[(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 163035994
(1-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) acetate
CID 162852928

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid?
The IUPAC name of (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid (CID 98042582) is (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid.
What is the SMILES notation for (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid?
The canonical SMILES for (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid is CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@H](C(=O)O)OC(=O)C5OC543)[C@]21C.
What is the InChIKey of (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid?
The InChIKey is GHGXWRKDMQBFIN-NECOJJBBSA-N. The full InChI is InChI=1S/C27H38O10/c1-12(28)34-17-11-18(35-13(2)29)25(6)14-8-9-24(5)19(21(31)32)36-22(33)20-27(24,37-20)26(14,7)16(30)10-15(25)23(17,3)4/h14-20,30H,8-11H2,1-7H3,(H,31,32)/t14?,15?,16-,17-,18+,19+,20?,24+,25-,26+,27?/m1/s1.
What are the key properties of (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid?
(1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid has a molecular weight of 522.59 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid is sourced from PubChem (CID 98042582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).