[(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate

C41H68O11 — CID 171120412

IUPAC[(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2OC(C)(C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]12CO2
InChIInChI=1S/C41H68O11/c1-10-11-12-13-14-15-16-17-18-19-20-21-31(45)50-30-22-23-39(8,51-29(6)44)36-33-32(26(2)3)34(48-27(4)42)37(49-28(5)43)41(25-47-41)35(33)40(9,52-36)24-38(30,7)46/h26,30,32-37,46H,10-25H2,1-9H3/t30-,32+,33+,34-,35-,36+,37-,38-,39+,40?,41+/m0/s1
InChIKeyXXUVYZSSKFCMSH-QJKHIIMNSA-N
MW736.98 g/mol
LogP7.16
Rot. Bonds17

About [(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate

[(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate (PubChem CID 171120412) has the molecular formula C41H68O11 and a molecular weight of 736.98 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate.

Molecular Properties

Compound Name[(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate
PubChem CID171120412
Molecular FormulaC41H68O11
Molecular Weight736.98 g/mol
Exact Mass736.48
IUPAC Name[(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2OC(C)(C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]12CO2
InChIInChI=1S/C41H68O11/c1-10-11-12-13-14-15-16-17-18-19-20-21-31(45)50-30-22-23-39(8,51-29(6)44)36-33-32(26(2)3)34(48-27(4)42)37(49-28(5)43)41(25-47-41)35(33)40(9,52-36)24-38(30,7)46/h26,30,32-37,46H,10-25H2,1-9H3/t30-,32+,33+,34-,35-,36+,37-,38-,39+,40?,41+/m0/s1
InChIKeyXXUVYZSSKFCMSH-QJKHIIMNSA-N
XLogP7.16
TPSA147.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.98
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate with MolForge

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Related Compounds

(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate
CID 163107020
(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate
CID 163112851
[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 51032481
[(1S,2S,3R,4R,5R,6R,7R,8S,9Z,11R,14S)-5,6,14-triacetyloxy-11-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate
CID 101067711
[(1R,2S,3R,5S,6S,7R,8R,9R,10R,13S,14S)-10-acetyloxy-13,14-dihydroxy-3,10,14-trimethyl-7-propan-2-yl-4,16-dioxatetracyclo[7.6.1.02,8.03,5]hexadecan-6-yl] acetate
CID 11224809
[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate
CID 51032480
[(1R,2R,3R,7R,8S,9S,10S,11S,14R)-14-butanoyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] hexadecanoate
CID 71574043
(12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl) butanoate
CID 85429635
[(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate
CID 101195112
(1-methyl-4-propan-2-ylcyclohexyl) hexanoate
CID 175603436
(5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate
CID 73195399
[(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate
CID 162893804

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate?
The IUPAC name of [(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate (CID 171120412) is [(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate.
What is the SMILES notation for [(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate?
The canonical SMILES for [(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2OC(C)(C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]12CO2.
What is the InChIKey of [(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate?
The InChIKey is XXUVYZSSKFCMSH-QJKHIIMNSA-N. The full InChI is InChI=1S/C41H68O11/c1-10-11-12-13-14-15-16-17-18-19-20-21-31(45)50-30-22-23-39(8,51-29(6)44)36-33-32(26(2)3)34(48-27(4)42)37(49-28(5)43)41(25-47-41)35(33)40(9,52-36)24-38(30,7)46/h26,30,32-37,46H,10-25H2,1-9H3/t30-,32+,33+,34-,35-,36+,37-,38-,39+,40?,41+/m0/s1.
What are the key properties of [(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate?
[(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate has a molecular weight of 736.98 g/mol, XLogP of 7.16, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate is sourced from PubChem (CID 171120412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).