(1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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

C30H38O6 — CID 11705931

IUPAC(1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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
SMILESC=C1C([C@@H](C)[C@H]2CC=C(C)C(=O)O2)=CC[C@]2(C)[C@H]1C[C@]1(O)C=C3C=CC(=O)OC(C)(C)[C@@H]3[C@H](O)C[C@@H]21
InChIInChI=1S/C30H38O6/c1-16-7-9-23(35-27(16)33)18(3)20-11-12-29(6)21(17(20)2)15-30(34)14-19-8-10-25(32)36-28(4,5)26(19)22(31)13-24(29)30/h7-8,10-11,14,18,21-24,26,31,34H,2,9,12-13,15H2,1,3-6H3/t18-,21+,22-,23-,24+,26+,29-,30-/m1/s1
InChIKeySJCQJLRZUFTNFT-IHRMUONJSA-N
MW494.63 g/mol
LogP4.34
Rot. Bonds2

About (1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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

(1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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 (PubChem CID 11705931) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is (1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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.

Molecular Properties

Compound Name(1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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
PubChem CID11705931
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name(1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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
SMILESC=C1C([C@@H](C)[C@H]2CC=C(C)C(=O)O2)=CC[C@]2(C)[C@H]1C[C@]1(O)C=C3C=CC(=O)OC(C)(C)[C@@H]3[C@H](O)C[C@@H]21
InChIInChI=1S/C30H38O6/c1-16-7-9-23(35-27(16)33)18(3)20-11-12-29(6)21(17(20)2)15-30(34)14-19-8-10-25(32)36-28(4,5)26(19)22(31)13-24(29)30/h7-8,10-11,14,18,21-24,26,31,34H,2,9,12-13,15H2,1,3-6H3/t18-,21+,22-,23-,24+,26+,29-,30-/m1/s1
InChIKeySJCQJLRZUFTNFT-IHRMUONJSA-N
XLogP4.34
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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?
The IUPAC name of (1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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 11705931) is (1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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.
What is the SMILES notation for (1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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?
The canonical SMILES for (1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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 is C=C1C([C@@H](C)[C@H]2CC=C(C)C(=O)O2)=CC[C@]2(C)[C@H]1C[C@]1(O)C=C3C=CC(=O)OC(C)(C)[C@@H]3[C@H](O)C[C@@H]21.
What is the InChIKey of (1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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?
The InChIKey is SJCQJLRZUFTNFT-IHRMUONJSA-N. The full InChI is InChI=1S/C30H38O6/c1-16-7-9-23(35-27(16)33)18(3)20-11-12-29(6)21(17(20)2)15-30(34)14-19-8-10-25(32)36-28(4,5)26(19)22(31)13-24(29)30/h7-8,10-11,14,18,21-24,26,31,34H,2,9,12-13,15H2,1,3-6H3/t18-,21+,22-,23-,24+,26+,29-,30-/m1/s1.
What are the key properties of (1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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?
(1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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 has a molecular weight of 494.63 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R,12S,13R,18R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-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 is sourced from PubChem (CID 11705931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).