(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one

C42H62O9 — CID 163124503

IUPAC(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
SMILESCOC[C@@]1(O)CC[C@@H]2C1=C[C@]1(C)C(=C(C(C)C)C(=O)[C@@H]1C[C@@H]1C3=C(C(C)C)C(=O)[C@]1(O)C=C1[C@@H](CC[C@]1(O)COC)[C@H](C)[C@@H](O)C3)C[C@H](O)[C@@H]2C
InChIInChI=1S/C42H62O9/c1-21(2)35-27-14-33(43)23(5)26-11-13-41(48,20-51-9)32(26)18-42(49,38(35)46)28(27)15-30-37(45)36(22(3)4)29-16-34(44)24(6)25-10-12-40(47,19-50-8)31(25)17-39(29,30)7/h17-18,21-26,28,30,33-34,43-44,47-49H,10-16,19-20H2,1-9H3/t23-,24+,25-,26-,28+,30-,33-,34-,39+,40-,41-,42-/m0/s1
InChIKeyCTNMEILPFLBLSC-YFLJOBDZSA-N
MW710.95 g/mol
LogP4.65
Rot. Bonds8

About (3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one

(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one (PubChem CID 163124503) has the molecular formula C42H62O9 and a molecular weight of 710.95 g/mol. Its IUPAC name is (3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one.

Molecular Properties

Compound Name(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
PubChem CID163124503
Molecular FormulaC42H62O9
Molecular Weight710.95 g/mol
Exact Mass710.44
IUPAC Name(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
SMILESCOC[C@@]1(O)CC[C@@H]2C1=C[C@]1(C)C(=C(C(C)C)C(=O)[C@@H]1C[C@@H]1C3=C(C(C)C)C(=O)[C@]1(O)C=C1[C@@H](CC[C@]1(O)COC)[C@H](C)[C@@H](O)C3)C[C@H](O)[C@@H]2C
InChIInChI=1S/C42H62O9/c1-21(2)35-27-14-33(43)23(5)26-11-13-41(48,20-51-9)32(26)18-42(49,38(35)46)28(27)15-30-37(45)36(22(3)4)29-16-34(44)24(6)25-10-12-40(47,19-50-8)31(25)17-39(29,30)7/h17-18,21-26,28,30,33-34,43-44,47-49H,10-16,19-20H2,1-9H3/t23-,24+,25-,26-,28+,30-,33-,34-,39+,40-,41-,42-/m0/s1
InChIKeyCTNMEILPFLBLSC-YFLJOBDZSA-N
XLogP4.65
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.95
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The IUPAC name of (3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one (CID 163124503) is (3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one.
What is the SMILES notation for (3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The canonical SMILES for (3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one is COC[C@@]1(O)CC[C@@H]2C1=C[C@]1(C)C(=C(C(C)C)C(=O)[C@@H]1C[C@@H]1C3=C(C(C)C)C(=O)[C@]1(O)C=C1[C@@H](CC[C@]1(O)COC)[C@H](C)[C@@H](O)C3)C[C@H](O)[C@@H]2C.
What is the InChIKey of (3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The InChIKey is CTNMEILPFLBLSC-YFLJOBDZSA-N. The full InChI is InChI=1S/C42H62O9/c1-21(2)35-27-14-33(43)23(5)26-11-13-41(48,20-51-9)32(26)18-42(49,38(35)46)28(27)15-30-37(45)36(22(3)4)29-16-34(44)24(6)25-10-12-40(47,19-50-8)31(25)17-39(29,30)7/h17-18,21-26,28,30,33-34,43-44,47-49H,10-16,19-20H2,1-9H3/t23-,24+,25-,26-,28+,30-,33-,34-,39+,40-,41-,42-/m0/s1.
What are the key properties of (3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one has a molecular weight of 710.95 g/mol, XLogP of 4.65, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one is sourced from PubChem (CID 163124503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).