[(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate

C27H38O3 — CID 88645640

IUPAC[(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate
SMILESCCCCCC(=O)OC12CCC3(CC1)C1CCc4cc(OC)ccc4C1CC[C@]23C
InChIInChI=1S/C27H38O3/c1-4-5-6-7-24(28)30-27-16-14-26(15-17-27)23-11-8-19-18-20(29-3)9-10-21(19)22(23)12-13-25(26,27)2/h9-10,18,22-23H,4-8,11-17H2,1-3H3/t22?,23?,25-,26?,27?/m0/s1
InChIKeyFURJHSIDOGMJSK-XQKTTWCISA-N
MW410.60 g/mol
LogP6.58
Rot. Bonds6

About [(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate

[(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate (PubChem CID 88645640) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is [(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate.

Molecular Properties

Compound Name[(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate
PubChem CID88645640
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name[(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate
SMILESCCCCCC(=O)OC12CCC3(CC1)C1CCc4cc(OC)ccc4C1CC[C@]23C
InChIInChI=1S/C27H38O3/c1-4-5-6-7-24(28)30-27-16-14-26(15-17-27)23-11-8-19-18-20(29-3)9-10-21(19)22(23)12-13-25(26,27)2/h9-10,18,22-23H,4-8,11-17H2,1-3H3/t22?,23?,25-,26?,27?/m0/s1
InChIKeyFURJHSIDOGMJSK-XQKTTWCISA-N
XLogP6.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 169440017
1-O-[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 12-O-[(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] dodecanedioate
CID 177464031
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 162871617
[(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
ethane;(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-octadec-9-enoate
CID 143766004
[(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
methyl (2S,4aS,10aR)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 134841061
methyl (1S,2S,4aS,10aS)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 11893400
methyl (1R,2S,4aS,10aS)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 7279709
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
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

Frequently Asked Questions

What is the IUPAC name of [(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate?
The IUPAC name of [(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate (CID 88645640) is [(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate.
What is the SMILES notation for [(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate?
The canonical SMILES for [(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate is CCCCCC(=O)OC12CCC3(CC1)C1CCc4cc(OC)ccc4C1CC[C@]23C.
What is the InChIKey of [(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate?
The InChIKey is FURJHSIDOGMJSK-XQKTTWCISA-N. The full InChI is InChI=1S/C27H38O3/c1-4-5-6-7-24(28)30-27-16-14-26(15-17-27)23-11-8-19-18-20(29-3)9-10-21(19)22(23)12-13-25(26,27)2/h9-10,18,22-23H,4-8,11-17H2,1-3H3/t22?,23?,25-,26?,27?/m0/s1.
What are the key properties of [(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate?
[(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate has a molecular weight of 410.60 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate is sourced from PubChem (CID 88645640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).