[(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate

C30H42O10 — CID 45359624

IUPAC[(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(C)C(=O)[C@H]4[C@@H](OC(C)=O)C(C)(C)C[C@H]4[C@]3(C)C(=O)[C@@]2(OC(C)=O)C[C@@H]1C
InChIInChI=1S/C30H42O10/c1-10-11-19(34)39-22-14(2)12-30(40-17(5)33)21(22)25(38-16(4)32)29(9)23(35)20-18(28(29,8)26(30)36)13-27(6,7)24(20)37-15(3)31/h14,18,20-22,24-25H,10-13H2,1-9H3/t14-,18+,20-,21+,22-,24+,25+,28+,29-,30+/m0/s1
InChIKeyJQCBBCVOQHOGTI-HROOPKDASA-N
MW562.66 g/mol
LogP3.36
Rot. Bonds6

About [(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate

[(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate (PubChem CID 45359624) has the molecular formula C30H42O10 and a molecular weight of 562.66 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate.

Molecular Properties

Compound Name[(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate
PubChem CID45359624
Molecular FormulaC30H42O10
Molecular Weight562.66 g/mol
Exact Mass562.28
IUPAC Name[(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(C)C(=O)[C@H]4[C@@H](OC(C)=O)C(C)(C)C[C@H]4[C@]3(C)C(=O)[C@@]2(OC(C)=O)C[C@@H]1C
InChIInChI=1S/C30H42O10/c1-10-11-19(34)39-22-14(2)12-30(40-17(5)33)21(22)25(38-16(4)32)29(9)23(35)20-18(28(29,8)26(30)36)13-27(6,7)24(20)37-15(3)31/h14,18,20-22,24-25H,10-13H2,1-9H3/t14-,18+,20-,21+,22-,24+,25+,28+,29-,30+/m0/s1
InChIKeyJQCBBCVOQHOGTI-HROOPKDASA-N
XLogP3.36
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate?
The IUPAC name of [(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate (CID 45359624) is [(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate.
What is the SMILES notation for [(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate?
The canonical SMILES for [(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate is CCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(C)C(=O)[C@H]4[C@@H](OC(C)=O)C(C)(C)C[C@H]4[C@]3(C)C(=O)[C@@]2(OC(C)=O)C[C@@H]1C.
What is the InChIKey of [(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate?
The InChIKey is JQCBBCVOQHOGTI-HROOPKDASA-N. The full InChI is InChI=1S/C30H42O10/c1-10-11-19(34)39-22-14(2)12-30(40-17(5)33)21(22)25(38-16(4)32)29(9)23(35)20-18(28(29,8)26(30)36)13-27(6,7)24(20)37-15(3)31/h14,18,20-22,24-25H,10-13H2,1-9H3/t14-,18+,20-,21+,22-,24+,25+,28+,29-,30+/m0/s1.
What are the key properties of [(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate?
[(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate has a molecular weight of 562.66 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,5S,7R,9S,10R,13R,14R)-2,7,13-triacetyloxy-1,5,9,12,12-pentamethyl-8,15-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] butanoate is sourced from PubChem (CID 45359624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).