(1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one

C30H40O6 — CID 162873103

IUPAC(1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one
SMILESC=C1[C@@H]2C[C@@]3(O)C=C4C=CC(=O)OC(C)(C)[C@@H]4CC[C@H]3[C@]2(C)CC[C@@]1(O)[C@@H](C)[C@H]1CC=C(C)C(=O)O1
InChIInChI=1S/C30H40O6/c1-17-7-10-23(35-26(17)32)19(3)30(34)14-13-28(6)22(18(30)2)16-29(33)15-20-8-12-25(31)36-27(4,5)21(20)9-11-24(28)29/h7-8,12,15,19,21-24,33-34H,2,9-11,13-14,16H2,1,3-6H3/t19-,21+,22-,23+,24-,28+,29-,30-/m0/s1
InChIKeyORWYYJLUJLOTPL-OYOXBESXSA-N
MW496.64 g/mol
LogP4.57
Rot. Bonds2

About (1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one

(1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one (PubChem CID 162873103) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is (1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one
PubChem CID162873103
Molecular FormulaC30H40O6
Molecular Weight496.64 g/mol
Exact Mass496.28
IUPAC Name(1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one
SMILESC=C1[C@@H]2C[C@@]3(O)C=C4C=CC(=O)OC(C)(C)[C@@H]4CC[C@H]3[C@]2(C)CC[C@@]1(O)[C@@H](C)[C@H]1CC=C(C)C(=O)O1
InChIInChI=1S/C30H40O6/c1-17-7-10-23(35-26(17)32)19(3)30(34)14-13-28(6)22(18(30)2)16-29(33)15-20-8-12-25(31)36-27(4,5)21(20)9-11-24(28)29/h7-8,12,15,19,21-24,33-34H,2,9-11,13-14,16H2,1,3-6H3/t19-,21+,22-,23+,24-,28+,29-,30-/m0/s1
InChIKeyORWYYJLUJLOTPL-OYOXBESXSA-N
XLogP4.57
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one with MolForge

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Related Compounds

1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one
CID 73041608
(1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one
CID 162851139
[1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate
CID 75058745
1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one
CID 73068070
[(1S,9R,10R,12S,13R,18R)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-10-yl] acetate
CID 162883363
(9R,13R,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 44560613
(9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 163000585
[(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate
CID 11577263
(9R,13R,16S,17R)-16-[1-hydroxy-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 102004744
[(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate
CID 11455751
(1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
CID 162903583
3-[(1S,4R,5R,8S,9S,12S,13S)-4,8-dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 162925790

Frequently Asked Questions

What is the IUPAC name of (1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one?
The IUPAC name of (1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one (CID 162873103) is (1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one?
The canonical SMILES for (1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one is C=C1[C@@H]2C[C@@]3(O)C=C4C=CC(=O)OC(C)(C)[C@@H]4CC[C@H]3[C@]2(C)CC[C@@]1(O)[C@@H](C)[C@H]1CC=C(C)C(=O)O1.
What is the InChIKey of (1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one?
The InChIKey is ORWYYJLUJLOTPL-OYOXBESXSA-N. The full InChI is InChI=1S/C30H40O6/c1-17-7-10-23(35-26(17)32)19(3)30(34)14-13-28(6)22(18(30)2)16-29(33)15-20-8-12-25(31)36-27(4,5)21(20)9-11-24(28)29/h7-8,12,15,19,21-24,33-34H,2,9-11,13-14,16H2,1,3-6H3/t19-,21+,22-,23+,24-,28+,29-,30-/m0/s1.
What are the key properties of (1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one?
(1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one has a molecular weight of 496.64 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one is sourced from PubChem (CID 162873103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).