(1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid

C32H48O8 — CID 122403608

IUPAC(1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(O)O[C@]1(C)[C@H](OC(C)=O)CC1=C2C(=O)C[C@H]2[C@](C)(C(=O)O)[C@@H](O)CC[C@]12C)C(C)C
InChIInChI=1S/C32H48O8/c1-17(2)18(3)9-10-19(4)21-11-14-32(38)27-22(15-26(39-20(5)33)31(21,8)40-32)29(6)13-12-25(35)30(7,28(36)37)24(29)16-23(27)34/h17,19,21,24-26,35,38H,3,9-16H2,1-2,4-8H3,(H,36,37)/t19-,21-,24-,25+,26-,29-,30+,31+,32-/m1/s1
InChIKeySOOOIIZYTSNVFY-WKUOWAQYSA-N
MW560.73 g/mol
LogP4.96
Rot. Bonds7

About (1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid

(1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid (PubChem CID 122403608) has the molecular formula C32H48O8 and a molecular weight of 560.73 g/mol. Its IUPAC name is (1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid
PubChem CID122403608
Molecular FormulaC32H48O8
Molecular Weight560.73 g/mol
Exact Mass560.33
IUPAC Name(1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(O)O[C@]1(C)[C@H](OC(C)=O)CC1=C2C(=O)C[C@H]2[C@](C)(C(=O)O)[C@@H](O)CC[C@]12C)C(C)C
InChIInChI=1S/C32H48O8/c1-17(2)18(3)9-10-19(4)21-11-14-32(38)27-22(15-26(39-20(5)33)31(21,8)40-32)29(6)13-12-25(35)30(7,28(36)37)24(29)16-23(27)34/h17,19,21,24-26,35,38H,3,9-16H2,1-2,4-8H3,(H,36,37)/t19-,21-,24-,25+,26-,29-,30+,31+,32-/m1/s1
InChIKeySOOOIIZYTSNVFY-WKUOWAQYSA-N
XLogP4.96
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.73
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid with MolForge

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Related Compounds

(3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
CID 122403606
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-4-carboxylic acid
CID 163177986
(3R,4R,4aS,6bS,9R,10aS,11bR)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid
CID 163065069
(3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid
CID 122403975
(4S)-4-[(3R,5S,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 125124866
2-(15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
CID 75218663
(4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 125037788
(1S,3S,4S,6S,7S,8R,10S,11S,12S,15R,16R)-4,6,10-trihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 10720258
[(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 146156798
3-hydroxy-17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
CID 74820654
[(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate
CID 88848700
(1S,3R,8S,10R,11R,13S,14S)-3-acetyloxy-1,11-dihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 50989909

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid?
The IUPAC name of (1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid (CID 122403608) is (1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid?
The canonical SMILES for (1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid is C=C(CC[C@@H](C)[C@H]1CC[C@@]2(O)O[C@]1(C)[C@H](OC(C)=O)CC1=C2C(=O)C[C@H]2[C@](C)(C(=O)O)[C@@H](O)CC[C@]12C)C(C)C.
What is the InChIKey of (1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid?
The InChIKey is SOOOIIZYTSNVFY-WKUOWAQYSA-N. The full InChI is InChI=1S/C32H48O8/c1-17(2)18(3)9-10-19(4)21-11-14-32(38)27-22(15-26(39-20(5)33)31(21,8)40-32)29(6)13-12-25(35)30(7,28(36)37)24(29)16-23(27)34/h17,19,21,24-26,35,38H,3,9-16H2,1-2,4-8H3,(H,36,37)/t19-,21-,24-,25+,26-,29-,30+,31+,32-/m1/s1.
What are the key properties of (1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid?
(1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid has a molecular weight of 560.73 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid is sourced from PubChem (CID 122403608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).