[(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

C25H38O9 — CID 158019174

IUPAC[(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
SMILESCOC1C(=O)[C@]2(C)C(OC)CC3OC[C@@]3(OC(C)=O)C2C(OC)C2(O)CC(O)C(C)=C1C2(C)C
InChIInChI=1S/C25H38O9/c1-12-14(27)10-25(29)21(32-8)19-23(5,20(28)18(31-7)17(12)22(25,3)4)15(30-6)9-16-24(19,11-33-16)34-13(2)26/h14-16,18-19,21,27,29H,9-11H2,1-8H3/t14?,15?,16?,18?,19?,21?,23-,24+,25?/m1/s1
InChIKeyGYQRWHBEYARXKP-MIXKIYHPSA-N
MW482.57 g/mol
LogP1.18
Rot. Bonds4

About [(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

[(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 (PubChem CID 158019174) has the molecular formula C25H38O9 and a molecular weight of 482.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID158019174
Molecular FormulaC25H38O9
Molecular Weight482.57 g/mol
Exact Mass482.25
IUPAC Name[(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
SMILESCOC1C(=O)[C@]2(C)C(OC)CC3OC[C@@]3(OC(C)=O)C2C(OC)C2(O)CC(O)C(C)=C1C2(C)C
InChIInChI=1S/C25H38O9/c1-12-14(27)10-25(29)21(32-8)19-23(5,20(28)18(31-7)17(12)22(25,3)4)15(30-6)9-16-24(19,11-33-16)34-13(2)26/h14-16,18-19,21,27,29H,9-11H2,1-8H3/t14?,15?,16?,18?,19?,21?,23-,24+,25?/m1/s1
InChIKeyGYQRWHBEYARXKP-MIXKIYHPSA-N
XLogP1.18
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(4-acetyloxy-1,15-dihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate
CID 22618648
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 122607031
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
[(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
[(2S,3R,4S,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 143209552
[(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
CID 162856528
(4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate
CID 74074702
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11886864
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2,5-dimethoxybenzoate
CID 11721874
[(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 122695664
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-9-methoxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-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] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12,15-trihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157058834
[(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-9-(4-methylphenyl)sulfonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 122626038

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC1C(=O)[C@]2(C)C(OC)CC3OC[C@@]3(OC(C)=O)C2C(OC)C2(O)CC(O)C(C)=C1C2(C)C.
What is the InChIKey of [(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?
The InChIKey is GYQRWHBEYARXKP-MIXKIYHPSA-N. The full InChI is InChI=1S/C25H38O9/c1-12-14(27)10-25(29)21(32-8)19-23(5,20(28)18(31-7)17(12)22(25,3)4)15(30-6)9-16-24(19,11-33-16)34-13(2)26/h14-16,18-19,21,27,29H,9-11H2,1-8H3/t14?,15?,16?,18?,19?,21?,23-,24+,25?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 482.57 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 158019174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).