(7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

C21H32O5 — CID 167107145

IUPAC(7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC1=C2[C@@H](O)C(=O)[C@]3(C)C(O)C[C@@]4(C)OCC4C3CC(O)(CC1)C2(C)C
InChIInChI=1S/C21H32O5/c1-11-6-7-21(25)8-12-13-10-26-19(13,4)9-14(22)20(12,5)17(24)16(23)15(11)18(21,2)3/h12-14,16,22-23,25H,6-10H2,1-5H3/t12?,13?,14?,16-,19-,20+,21?/m1/s1
InChIKeyCYTYJHYVGMSLCK-ACVIKCHRSA-N
MW364.48 g/mol
LogP1.98
Rot. Bonds

About (7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

(7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 167107145) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

Compound Name(7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
PubChem CID167107145
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC1=C2[C@@H](O)C(=O)[C@]3(C)C(O)C[C@@]4(C)OCC4C3CC(O)(CC1)C2(C)C
InChIInChI=1S/C21H32O5/c1-11-6-7-21(25)8-12-13-10-26-19(13,4)9-14(22)20(12,5)17(24)16(23)15(11)18(21,2)3/h12-14,16,22-23,25H,6-10H2,1-5H3/t12?,13?,14?,16-,19-,20+,21?/m1/s1
InChIKeyCYTYJHYVGMSLCK-ACVIKCHRSA-N
XLogP1.98
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one with MolForge

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Related Compounds

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CID 443489
2-Debenzoyl-4,10-bis(deacetyl)-baccatin III
CID 53389296
[(1R,3S,4R,7R,9S,10S,12R)-3-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
CID 169622340
(1R,2R,3R,4S,7R,9S,10S,12R,15S)-2,4,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 135018646
(1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 135018650
[(1S,4S,7R,10R,12R,15S)-9-fluoro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040379
[(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
CID 143634410
(1R,7S,9S,12R)-7-fluoro-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 144409462
(1S,2S,3R,4S,7R,10R,12R)-1,2,4,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 172429264
1beta,2alpha,4alpha,7beta,10beta-Pentahydroxy-5beta,20-epoxytax-11-en-9-one
CID 172429345
4alpha,10beta-Dihydroxy-5beta,20-epoxytax-11-en-9-one
CID 172429351
2alpha,4alpha,10beta-Trihydroxy-5beta,20-epoxytax-11-en-9-one
CID 172429352

Frequently Asked Questions

What is the IUPAC name of (7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The IUPAC name of (7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 167107145) is (7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.
What is the SMILES notation for (7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The canonical SMILES for (7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is CC1=C2[C@@H](O)C(=O)[C@]3(C)C(O)C[C@@]4(C)OCC4C3CC(O)(CC1)C2(C)C.
What is the InChIKey of (7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The InChIKey is CYTYJHYVGMSLCK-ACVIKCHRSA-N. The full InChI is InChI=1S/C21H32O5/c1-11-6-7-21(25)8-12-13-10-26-19(13,4)9-14(22)20(12,5)17(24)16(23)15(11)18(21,2)3/h12-14,16,22-23,25H,6-10H2,1-5H3/t12?,13?,14?,16-,19-,20+,21?/m1/s1.
What are the key properties of (7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
(7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 364.48 g/mol, XLogP of 1.98, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 167107145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).