methyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate

C29H40O4 — CID 40914292

IUPACmethyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@@H]21)c1c(OC)ccc(OC)c13
InChIInChI=1S/C29H40O4/c1-17(2)19-16-29-14-11-22-27(3,12-8-13-28(22,4)26(30)33-7)23(29)15-18(19)24-20(31-5)9-10-21(32-6)25(24)29/h9-10,16-18,22-23H,8,11-15H2,1-7H3/t18-,22+,23-,27-,28+,29-/m0/s1
InChIKeyRBBZVTLSFMUCIE-YKKWBHGESA-N
MW452.64 g/mol
LogP6.42
Rot. Bonds4

About methyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate

methyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate (PubChem CID 40914292) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is methyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate
PubChem CID40914292
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Namemethyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@@H]21)c1c(OC)ccc(OC)c13
InChIInChI=1S/C29H40O4/c1-17(2)19-16-29-14-11-22-27(3,12-8-13-28(22,4)26(30)33-7)23(29)15-18(19)24-20(31-5)9-10-21(32-6)25(24)29/h9-10,16-18,22-23H,8,11-15H2,1-7H3/t18-,22+,23-,27-,28+,29-/m0/s1
InChIKeyRBBZVTLSFMUCIE-YKKWBHGESA-N
XLogP6.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate with MolForge

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Related Compounds

dimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate
CID 163319705
14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid
CID 90718765
methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate
CID 46397520
dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate
CID 122190712
methyl (1S,4S,5R,9R,10S,12S,13R,18S)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylate
CID 100882342
methyl 5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
CID 56664829
methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 578287
methyl (1S,4aR,8R,8aR)-8-(hydroxymethyl)-1,4a,7,8a-tetramethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10882216
methyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 162957919
(1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione
CID 101114883
methyl (2R)-2-[[(1S,4R,9R,10R,12R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carbonyl]amino]-3-methylbutanoate
CID 163319708
dimethyl (4R,4aR,6aS,11aR,11bR)-10-acetyloxy-4,6a,11b-trimethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-4,7-dicarboxylate
CID 71814738

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate?
The IUPAC name of methyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate (CID 40914292) is methyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate.
What is the SMILES notation for methyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate?
The canonical SMILES for methyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@@H]21)c1c(OC)ccc(OC)c13.
What is the InChIKey of methyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate?
The InChIKey is RBBZVTLSFMUCIE-YKKWBHGESA-N. The full InChI is InChI=1S/C29H40O4/c1-17(2)19-16-29-14-11-22-27(3,12-8-13-28(22,4)26(30)33-7)23(29)15-18(19)24-20(31-5)9-10-21(32-6)25(24)29/h9-10,16-18,22-23H,8,11-15H2,1-7H3/t18-,22+,23-,27-,28+,29-/m0/s1.
What are the key properties of methyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate?
methyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate has a molecular weight of 452.64 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate is sourced from PubChem (CID 40914292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).