(1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

C47H74O10 — CID 159866328

IUPAC(1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(C)[C@](O)(C[C@@H]1O)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O.CO[C@H]1C[C@H]2OC[C@@]2(C)C2C(C)[C@]3(O)C[C@H](O)C(C)=C([C@@H](C)C(=O)[C@@]21C)C3(C)C
InChIInChI=1S/C24H38O5.C23H36O5/c1-12-15(25)10-24(27)14(3)19-22(6)11-29-16(22)9-17(28-8)23(19,7)20(26)13(2)18(12)21(24,4)5;1-11-14(24)9-23(27)13(3)18-21(6)10-28-16(21)8-15(25)22(18,7)19(26)12(2)17(11)20(23,4)5/h13-17,19,25,27H,9-11H2,1-8H3;12-16,18,24-25,27H,8-10H2,1-7H3/t13-,14?,15+,16-,17+,19?,22-,23-,24-;12-,13?,14+,15+,16-,18?,21-,22-,23-/m11/s1
InChIKeyNRTSJMXLMUHKHW-FOWMQKNJSA-N
MW799.10 g/mol
LogP5.60
Rot. Bonds1

About (1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

(1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 159866328) has the molecular formula C47H74O10 and a molecular weight of 799.10 g/mol. Its IUPAC name is (1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

Compound Name(1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
PubChem CID159866328
Molecular FormulaC47H74O10
Molecular Weight799.10 g/mol
Exact Mass798.53
IUPAC Name(1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(C)[C@](O)(C[C@@H]1O)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O.CO[C@H]1C[C@H]2OC[C@@]2(C)C2C(C)[C@]3(O)C[C@H](O)C(C)=C([C@@H](C)C(=O)[C@@]21C)C3(C)C
InChIInChI=1S/C24H38O5.C23H36O5/c1-12-15(25)10-24(27)14(3)19-22(6)11-29-16(22)9-17(28-8)23(19,7)20(26)13(2)18(12)21(24,4)5;1-11-14(24)9-23(27)13(3)18-21(6)10-28-16(21)8-15(25)22(18,7)19(26)12(2)17(11)20(23,4)5/h13-17,19,25,27H,9-11H2,1-8H3;12-16,18,24-25,27H,8-10H2,1-7H3/t13-,14?,15+,16-,17+,19?,22-,23-,24-;12-,13?,14+,15+,16-,18?,21-,22-,23-/m11/s1
InChIKeyNRTSJMXLMUHKHW-FOWMQKNJSA-N
XLogP5.60
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.10
LogP ≤ 55.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one with MolForge

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Related Compounds

actinium;(4S,10S)-1,4,15-trihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 159271603
actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 59077046
actinium;(4S,10S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 159435785
[(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate
CID 59941484
actinium;methanethiol;(2S,4S,10S)-1,4,12,15-tetrahydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 161037929
(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 147871592
[(1R,2S,3S,4R,7R,9S,10R,11R,12R,15S)-12-acetyloxy-1,11-dihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate;[(1R,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate;[(1R,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 157183708
[(4S,10S)-1,15-dihydroxy-2,9,12-trimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
CID 158019174
actinium;(10S)-9-[dimethyl(phenyl)silyl]oxy-1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 59941468
actinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium
CID 157410241
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 118069122
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59914809

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The IUPAC name of (1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 159866328) is (1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.
What is the SMILES notation for (1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The canonical SMILES for (1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is CC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(C)[C@](O)(C[C@@H]1O)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O.CO[C@H]1C[C@H]2OC[C@@]2(C)C2C(C)[C@]3(O)C[C@H](O)C(C)=C([C@@H](C)C(=O)[C@@]21C)C3(C)C.
What is the InChIKey of (1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The InChIKey is NRTSJMXLMUHKHW-FOWMQKNJSA-N. The full InChI is InChI=1S/C24H38O5.C23H36O5/c1-12-15(25)10-24(27)14(3)19-22(6)11-29-16(22)9-17(28-8)23(19,7)20(26)13(2)18(12)21(24,4)5;1-11-14(24)9-23(27)13(3)18-21(6)10-28-16(21)8-15(25)22(18,7)19(26)12(2)17(11)20(23,4)5/h13-17,19,25,27H,9-11H2,1-8H3;12-16,18,24-25,27H,8-10H2,1-7H3/t13-,14?,15+,16-,17+,19?,22-,23-,24-;12-,13?,14+,15+,16-,18?,21-,22-,23-/m11/s1.
What are the key properties of (1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
(1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 799.10 g/mol, XLogP of 5.60, 1 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 159866328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).