ethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

C32H56O6 — CID 162955314

IUPACethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESCCOC(=O)CCC1(C)C(C(C)(O)CO)CCC2(C)C1CCC1C(C3(C)CCC(C(C)(C)O)O3)CCC12C
InChIInChI=1S/C32H56O6/c1-9-37-26(34)15-16-28(4)23-11-10-21-22(32(8)19-14-25(38-32)27(2,3)35)12-17-29(21,5)30(23,6)18-13-24(28)31(7,36)20-33/h21-25,33,35-36H,9-20H2,1-8H3
InChIKeyYESAZVXWVIEDQO-UHFFFAOYSA-N
MW536.79 g/mol
LogP5.65
Rot. Bonds8

About ethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

ethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (PubChem CID 162955314) has the molecular formula C32H56O6 and a molecular weight of 536.79 g/mol. Its IUPAC name is ethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
PubChem CID162955314
Molecular FormulaC32H56O6
Molecular Weight536.79 g/mol
Exact Mass536.41
IUPAC Nameethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESCCOC(=O)CCC1(C)C(C(C)(O)CO)CCC2(C)C1CCC1C(C3(C)CCC(C(C)(C)O)O3)CCC12C
InChIInChI=1S/C32H56O6/c1-9-37-26(34)15-16-28(4)23-11-10-21-22(32(8)19-14-25(38-32)27(2,3)35)12-17-29(21,5)30(23,6)18-13-24(28)31(7,36)20-33/h21-25,33,35-36H,9-20H2,1-8H3
InChIKeyYESAZVXWVIEDQO-UHFFFAOYSA-N
XLogP5.65
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate with MolForge

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Related Compounds

ethyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 101060412
3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 70698208
methyl 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(3-hydroxyprop-1-en-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 162853632
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 154790195
3-O-[(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-propyl propanedioate
CID 46886083
[(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 10601963
1-O-heptyl 3-O-[(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanedioate
CID 46886087
(3R,8R,10R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 58590937
(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162854913
(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101280170
(5S,8S,9S,10S,13S,14S,17R)-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154827894
2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid
CID 162915466

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The IUPAC name of ethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (CID 162955314) is ethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The canonical SMILES for ethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is CCOC(=O)CCC1(C)C(C(C)(O)CO)CCC2(C)C1CCC1C(C3(C)CCC(C(C)(C)O)O3)CCC12C.
What is the InChIKey of ethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The InChIKey is YESAZVXWVIEDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O6/c1-9-37-26(34)15-16-28(4)23-11-10-21-22(32(8)19-14-25(38-32)27(2,3)35)12-17-29(21,5)30(23,6)18-13-24(28)31(7,36)20-33/h21-25,33,35-36H,9-20H2,1-8H3.
What are the key properties of ethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
ethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate has a molecular weight of 536.79 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-(1,2-dihydroxypropan-2-yl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is sourced from PubChem (CID 162955314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).