methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate

C25H30O4 — CID 70274231

IUPACmethyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate
SMILESCOC(=O)[C@@H]1CC23C=C[C@@]1(C(C)=O)[C@@]2(C)CC[C@@H]1c2ccc(OC)cc2CC[C@H]13
InChIInChI=1S/C25H30O4/c1-15(26)25-12-11-24(14-21(25)22(27)29-4)20-8-5-16-13-17(28-3)6-7-18(16)19(20)9-10-23(24,25)2/h6-7,11-13,19-21H,5,8-10,14H2,1-4H3/t19-,20-,21+,23+,24?,25+/m1/s1
InChIKeyUGOCKAJKDAEBIL-RSZWILRZSA-N
MW394.51 g/mol
LogP4.47
Rot. Bonds3

About methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate

methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate (PubChem CID 70274231) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate.

Molecular Properties

Compound Namemethyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate
PubChem CID70274231
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Namemethyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate
SMILESCOC(=O)[C@@H]1CC23C=C[C@@]1(C(C)=O)[C@@]2(C)CC[C@@H]1c2ccc(OC)cc2CC[C@H]13
InChIInChI=1S/C25H30O4/c1-15(26)25-12-11-24(14-21(25)22(27)29-4)20-8-5-16-13-17(28-3)6-7-18(16)19(20)9-10-23(24,25)2/h6-7,11-13,19-21H,5,8-10,14H2,1-4H3/t19-,20-,21+,23+,24?,25+/m1/s1
InChIKeyUGOCKAJKDAEBIL-RSZWILRZSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate with MolForge

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Related Compounds

[(1R,2R,11S,14S,15S,19R)-19-acetyl-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate
CID 10786813
[(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate
CID 24941916
[(1R,2R,11S,14S,15R,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate
CID 15622826
[(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol
CID 18666207
(2R,11S,14S)-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trien-15-ol
CID 10066244
[(1R,2R,11S,14S,15S,16S)-7,15-diacetyloxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl] acetate
CID 24943241
1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone
CID 177458018
[(1S,2R,11S,14S,15R,16S,17S)-16,17-dihydroxy-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate
CID 15969969
methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate
CID 15977778
(8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 44631144
methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-7-methoxy-14-methyl-17-phenylsulfanylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate
CID 15968164
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149

Frequently Asked Questions

What is the IUPAC name of methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate?
The IUPAC name of methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate (CID 70274231) is methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate.
What is the SMILES notation for methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate?
The canonical SMILES for methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate is COC(=O)[C@@H]1CC23C=C[C@@]1(C(C)=O)[C@@]2(C)CC[C@@H]1c2ccc(OC)cc2CC[C@H]13.
What is the InChIKey of methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate?
The InChIKey is UGOCKAJKDAEBIL-RSZWILRZSA-N. The full InChI is InChI=1S/C25H30O4/c1-15(26)25-12-11-24(14-21(25)22(27)29-4)20-8-5-16-13-17(28-3)6-7-18(16)19(20)9-10-23(24,25)2/h6-7,11-13,19-21H,5,8-10,14H2,1-4H3/t19-,20-,21+,23+,24?,25+/m1/s1.
What are the key properties of methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate?
methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate has a molecular weight of 394.51 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate is sourced from PubChem (CID 70274231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).