[(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate

C27H34O8 — CID 46894043

IUPAC[(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@H]3Cc4c(cc(O)c5c4C[C@H](C)OC5=O)O[C@@]3(C)[C@@H](O)C[C@H]2C(C)(C)C1=O
InChIInChI=1S/C27H34O8/c1-12-7-15-14-8-20-26(5)11-18(34-13(2)28)23(31)25(3,4)19(26)10-21(30)27(20,6)35-17(14)9-16(29)22(15)24(32)33-12/h9,12,18-21,29-30H,7-8,10-11H2,1-6H3/t12-,18+,19-,20+,21-,26-,27+/m0/s1
InChIKeyLVJMVUCSKYBAST-FVZVNFIBSA-N
MW486.56 g/mol
LogP3.12
Rot. Bonds1

About [(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate

[(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate (PubChem CID 46894043) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is [(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate.

Molecular Properties

Compound Name[(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate
PubChem CID46894043
Molecular FormulaC27H34O8
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name[(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@H]3Cc4c(cc(O)c5c4C[C@H](C)OC5=O)O[C@@]3(C)[C@@H](O)C[C@H]2C(C)(C)C1=O
InChIInChI=1S/C27H34O8/c1-12-7-15-14-8-20-26(5)11-18(34-13(2)28)23(31)25(3,4)19(26)10-21(30)27(20,6)35-17(14)9-16(29)22(15)24(32)33-12/h9,12,18-21,29-30H,7-8,10-11H2,1-6H3/t12-,18+,19-,20+,21-,26-,27+/m0/s1
InChIKeyLVJMVUCSKYBAST-FVZVNFIBSA-N
XLogP3.12
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate with MolForge

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Related Compounds

(1R,6S,14R,15S,17R,20R,22S)-10,15,20-trihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-triene-8,19-dione
CID 46844355
(1S,6R,14R,15S,17R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-triene-8,19-dione
CID 102194063
[(1R,6S,14R,15S,17R,20R,22S)-20-acetyloxy-6,14,18,18,22-pentamethyl-8,19-dioxo-10-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-15-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46844228
11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione
CID 162815906
2,10,15-trihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione
CID 163116017
11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione
CID 163111675
(1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one
CID 156583058
5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one
CID 163109875
8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4,7,8-tetrahydropyrano[4,3-h]chromen-10-one
CID 131752232
5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione
CID 162904198
5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 11687510

Frequently Asked Questions

What is the IUPAC name of [(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate?
The IUPAC name of [(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate (CID 46894043) is [(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate.
What is the SMILES notation for [(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate?
The canonical SMILES for [(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)[C@H]3Cc4c(cc(O)c5c4C[C@H](C)OC5=O)O[C@@]3(C)[C@@H](O)C[C@H]2C(C)(C)C1=O.
What is the InChIKey of [(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate?
The InChIKey is LVJMVUCSKYBAST-FVZVNFIBSA-N. The full InChI is InChI=1S/C27H34O8/c1-12-7-15-14-8-20-26(5)11-18(34-13(2)28)23(31)25(3,4)19(26)10-21(30)27(20,6)35-17(14)9-16(29)22(15)24(32)33-12/h9,12,18-21,29-30H,7-8,10-11H2,1-6H3/t12-,18+,19-,20+,21-,26-,27+/m0/s1.
What are the key properties of [(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate?
[(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate has a molecular weight of 486.56 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate is sourced from PubChem (CID 46894043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).