[(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

C25H30O4 — CID 10786813

IUPAC[(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
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@]13C=C[C@]2(OC(C)=O)[C@H](C(C)=O)C3
InChIInChI=1S/C25H30O4/c1-15(26)22-14-24-11-12-25(22,29-16(2)27)23(24,3)10-9-20-19-7-6-18(28-4)13-17(19)5-8-21(20)24/h6-7,11-13,20-22H,5,8-10,14H2,1-4H3/t20-,21-,22+,23+,24+,25+/m1/s1
InChIKeyVUOPPHLCGSXULF-FLEOUKIISA-N
MW394.51 g/mol
LogP4.61
Rot. Bonds3

About [(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

[(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 (PubChem CID 10786813) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10786813
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name[(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
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@]13C=C[C@]2(OC(C)=O)[C@H](C(C)=O)C3
InChIInChI=1S/C25H30O4/c1-15(26)22-14-24-11-12-25(22,29-16(2)27)23(24,3)10-9-20-19-7-6-18(28-4)13-17(19)5-8-21(20)24/h6-7,11-13,20-22H,5,8-10,14H2,1-4H3/t20-,21-,22+,23+,24+,25+/m1/s1
InChIKeyVUOPPHLCGSXULF-FLEOUKIISA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
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
[(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
[(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
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
(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
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
(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
[(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate
CID 15677081

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@]13C=C[C@]2(OC(C)=O)[C@H](C(C)=O)C3.
What is the InChIKey of [(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?
The InChIKey is VUOPPHLCGSXULF-FLEOUKIISA-N. The full InChI is InChI=1S/C25H30O4/c1-15(26)22-14-24-11-12-25(22,29-16(2)27)23(24,3)10-9-20-19-7-6-18(28-4)13-17(19)5-8-21(20)24/h6-7,11-13,20-22H,5,8-10,14H2,1-4H3/t20-,21-,22+,23+,24+,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 394.51 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10786813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).