[(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

C28H42O10 — CID 101067711

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@H](C(C)C)[C@H]2[C@H]([C@@H]3/C=C(/C)[C@H](O)CC[C@](C)(OC(C)=O)[C@H]2O3)[C@@](C)(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H42O10/c1-13(2)21-22-23(28(9,38-18(7)32)26(35-16(5)30)24(21)34-15(4)29)20-12-14(3)19(33)10-11-27(8,25(22)36-20)37-17(6)31/h12-13,19-26,33H,10-11H2,1-9H3/b14-12-/t19-,20+,21-,22+,23+,24-,25+,26-,27+,28-/m1/s1
InChIKeyNZXPVYKFJWQKJS-NVOALTPRSA-N
MW538.63 g/mol
LogP2.88
Rot. Bonds5

About [(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

[(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 (PubChem CID 101067711) has the molecular formula C28H42O10 and a molecular weight of 538.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101067711
Molecular FormulaC28H42O10
Molecular Weight538.63 g/mol
Exact Mass538.28
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@H](C(C)C)[C@H]2[C@H]([C@@H]3/C=C(/C)[C@H](O)CC[C@](C)(OC(C)=O)[C@H]2O3)[C@@](C)(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H42O10/c1-13(2)21-22-23(28(9,38-18(7)32)26(35-16(5)30)24(21)34-15(4)29)20-12-14(3)19(33)10-11-27(8,25(22)36-20)37-17(6)31/h12-13,19-26,33H,10-11H2,1-9H3/b14-12-/t19-,20+,21-,22+,23+,24-,25+,26-,27+,28-/m1/s1
InChIKeyNZXPVYKFJWQKJS-NVOALTPRSA-N
XLogP2.88
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
[(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
[(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
[(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate
CID 177458293
[(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,5S,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-5-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate
CID 163113463
[(1S,2R,3S,6S,7S,8S,9S,12Z)-9-acetyloxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-3-yl] acetate
CID 101067699
[(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate
CID 163014415
[(1R,2R,3R,6R,7S,8S,9S,10R,14R)-6,10-diacetyloxy-14-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 11340644
[(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
(5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate
CID 163113785

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@H](C(C)C)[C@H]2[C@H]([C@@H]3/C=C(/C)[C@H](O)CC[C@](C)(OC(C)=O)[C@H]2O3)[C@@](C)(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is NZXPVYKFJWQKJS-NVOALTPRSA-N. The full InChI is InChI=1S/C28H42O10/c1-13(2)21-22-23(28(9,38-18(7)32)26(35-16(5)30)24(21)34-15(4)29)20-12-14(3)19(33)10-11-27(8,25(22)36-20)37-17(6)31/h12-13,19-26,33H,10-11H2,1-9H3/b14-12-/t19-,20+,21-,22+,23+,24-,25+,26-,27+,28-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 538.63 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101067711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).