[(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate

C27H42O8 — CID 59111452

IUPAC[(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate
SMILESCC1=C2C(O)C(=O)[C@]3(C)C(O)C[C@H]4CCC4(O)C3C(C)C(O)(CC1OC(=O)C(O)C(C)C)C2(C)C
InChIInChI=1S/C27H42O8/c1-12(2)19(29)23(32)35-16-11-27(34)14(4)21-25(7,17(28)10-15-8-9-26(15,21)33)22(31)20(30)18(13(16)3)24(27,5)6/h12,14-17,19-21,28-30,33-34H,8-11H2,1-7H3/t14?,15-,16?,17?,19?,20?,21?,25-,26?,27?/m1/s1
InChIKeyYIWKXASDZGHKDA-HPUURONHSA-N
MW494.63 g/mol
LogP1.50
Rot. Bonds3

About [(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate

[(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate (PubChem CID 59111452) has the molecular formula C27H42O8 and a molecular weight of 494.63 g/mol. Its IUPAC name is [(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name[(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate
PubChem CID59111452
Molecular FormulaC27H42O8
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Name[(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate
SMILESCC1=C2C(O)C(=O)[C@]3(C)C(O)C[C@H]4CCC4(O)C3C(C)C(O)(CC1OC(=O)C(O)C(C)C)C2(C)C
InChIInChI=1S/C27H42O8/c1-12(2)19(29)23(32)35-16-11-27(34)14(4)21-25(7,17(28)10-15-8-9-26(15,21)33)22(31)20(30)18(13(16)3)24(27,5)6/h12,14-17,19-21,28-30,33-34H,8-11H2,1-7H3/t14?,15-,16?,17?,19?,20?,21?,25-,26?,27?/m1/s1
InChIKeyYIWKXASDZGHKDA-HPUURONHSA-N
XLogP1.50
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate with MolForge

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Related Compounds

[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate
CID 59046361
actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-phenylbutanoate
CID 20673501
[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate
CID 161152748
[(9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)butanoate
CID 59086491
[(10S,12R)-1,4,9-trihydroxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate
CID 59898308
actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate
CID 18710756
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopropyl-2-hydroxypropanoate
CID 59040359
[(2S,10S)-4-acetyloxy-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate
CID 59955474
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(ethoxycarbonylamino)-2-hydroxybutanoate
CID 59058503
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(furan-2-yl)-2-hydroxybutanoate
CID 147777560
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate
CID 59058525
(1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 59040416

Frequently Asked Questions

What is the IUPAC name of [(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate?
The IUPAC name of [(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate (CID 59111452) is [(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate.
What is the SMILES notation for [(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate?
The canonical SMILES for [(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate is CC1=C2C(O)C(=O)[C@]3(C)C(O)C[C@H]4CCC4(O)C3C(C)C(O)(CC1OC(=O)C(O)C(C)C)C2(C)C.
What is the InChIKey of [(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate?
The InChIKey is YIWKXASDZGHKDA-HPUURONHSA-N. The full InChI is InChI=1S/C27H42O8/c1-12(2)19(29)23(32)35-16-11-27(34)14(4)21-25(7,17(28)10-15-8-9-26(15,21)33)22(31)20(30)18(13(16)3)24(27,5)6/h12,14-17,19-21,28-30,33-34H,8-11H2,1-7H3/t14?,15-,16?,17?,19?,20?,21?,25-,26?,27?/m1/s1.
What are the key properties of [(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate?
[(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate has a molecular weight of 494.63 g/mol, XLogP of 1.50, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 59111452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).