ethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate

C27H38O6 — CID 137395277

IUPACethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate
SMILESCCOC(=O)CC1C2[C@@H]1c1cc(OCOC)ccc1[C@H]1CC[C@]3(C)[C@@H](OCOC)CC[C@H]3[C@H]21
InChIInChI=1S/C27H38O6/c1-5-31-23(28)13-20-24-19-12-16(32-14-29-3)6-7-17(19)18-10-11-27(2)21(25(18)26(20)24)8-9-22(27)33-15-30-4/h6-7,12,18,20-22,24-26H,5,8-11,13-15H2,1-4H3/t18-,20?,21+,22+,24-,25-,26?,27+/m1/s1
InChIKeySQWWQZFZXLBGNP-HPJOZSSMSA-N
MW458.60 g/mol
LogP4.86
Rot. Bonds9

About ethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate

ethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate (PubChem CID 137395277) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is ethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate
PubChem CID137395277
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Nameethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate
SMILESCCOC(=O)CC1C2[C@@H]1c1cc(OCOC)ccc1[C@H]1CC[C@]3(C)[C@@H](OCOC)CC[C@H]3[C@H]21
InChIInChI=1S/C27H38O6/c1-5-31-23(28)13-20-24-19-12-16(32-14-29-3)6-7-17(19)18-10-11-27(2)21(25(18)26(20)24)8-9-22(27)33-15-30-4/h6-7,12,18,20-22,24-26H,5,8-11,13-15H2,1-4H3/t18-,20?,21+,22+,24-,25-,26?,27+/m1/s1
InChIKeySQWWQZFZXLBGNP-HPJOZSSMSA-N
XLogP4.86
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate with MolForge

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Related Compounds

(8R,9S,13S,14S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 102513792
(8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 131700391
tert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate
CID 90287771
2-[(6S,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]acetaldehyde;bis(2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]ethanol);ethane;ethyl 2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]acetate
CID 159643511
(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;chloro(methoxy)methane
CID 66795793
6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol
CID 86663330
[(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate
CID 165351097
(8R,9S,13S,14S,17S)-3,17-bis(ethoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 171379467
sodium;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one;chloro(methoxy)methane;ethyl 2-diethoxyphosphorylacetate;hydride;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 161019031
(7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 90287772
(8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 131700393
[(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91741990

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate?
The IUPAC name of ethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate (CID 137395277) is ethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate?
The canonical SMILES for ethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate is CCOC(=O)CC1C2[C@@H]1c1cc(OCOC)ccc1[C@H]1CC[C@]3(C)[C@@H](OCOC)CC[C@H]3[C@H]21.
What is the InChIKey of ethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate?
The InChIKey is SQWWQZFZXLBGNP-HPJOZSSMSA-N. The full InChI is InChI=1S/C27H38O6/c1-5-31-23(28)13-20-24-19-12-16(32-14-29-3)6-7-17(19)18-10-11-27(2)21(25(18)26(20)24)8-9-22(27)33-15-30-4/h6-7,12,18,20-22,24-26H,5,8-11,13-15H2,1-4H3/t18-,20?,21+,22+,24-,25-,26?,27+/m1/s1.
What are the key properties of ethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate?
ethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate has a molecular weight of 458.60 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate is sourced from PubChem (CID 137395277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).