(1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one

C42H55NO3 — CID 126660149

IUPAC(1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
SMILESC[C@@H](C[C@@H]1C[C@@H](C)[C@@]2(CCC3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC34CC42C)O1)CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C42H55NO3/c1-28(25-43(5)26-30-11-14-34(15-12-30)45-33-9-7-6-8-10-33)21-35-22-29(2)42(46-35)20-18-37-36-16-13-31-23-32(44)17-19-39(31,3)38(36)24-41(37)27-40(41,42)4/h6-12,14-15,23,28-29,35-38H,13,16-22,24-27H2,1-5H3/t28-,29+,35+,36-,37?,38-,39-,40?,41?,42+/m0/s1
InChIKeyORCLFCSNFCYOOV-ZWNOKMQRSA-N
MW621.91 g/mol
LogP9.63
Rot. Bonds8

About (1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one

(1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one (PubChem CID 126660149) has the molecular formula C42H55NO3 and a molecular weight of 621.91 g/mol. Its IUPAC name is (1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one.

Molecular Properties

Compound Name(1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
PubChem CID126660149
Molecular FormulaC42H55NO3
Molecular Weight621.91 g/mol
Exact Mass621.42
IUPAC Name(1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
SMILESC[C@@H](C[C@@H]1C[C@@H](C)[C@@]2(CCC3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC34CC42C)O1)CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C42H55NO3/c1-28(25-43(5)26-30-11-14-34(15-12-30)45-33-9-7-6-8-10-33)21-35-22-29(2)42(46-35)20-18-37-36-16-13-31-23-32(44)17-19-39(31,3)38(36)24-41(37)27-40(41,42)4/h6-12,14-15,23,28-29,35-38H,13,16-22,24-27H2,1-5H3/t28-,29+,35+,36-,37?,38-,39-,40?,41?,42+/m0/s1
InChIKeyORCLFCSNFCYOOV-ZWNOKMQRSA-N
XLogP9.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.91
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one with MolForge

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Related Compounds

(5R,6S,9S,11R,13R,16S,17R,26S)-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one
CID 118983940
(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R)-4-benzyl-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
CID 58885165
(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R)-4-[2-(dimethylamino)ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
CID 58885130
4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
CID 143196239
(1'R,2'S,3R,3aS,6S,7aR,10'S,11'R)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
CID 11555988
(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-4-benzyl-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,6,6',11'-tetramethyl-4-[(4-phenoxyphenyl)methyl]spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol;(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,6,6',11'-tetramethyl-4-[(4-phenoxyphenyl)methyl]spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,6,6',11'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol
CID 157257726
3',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
CID 73008197
(5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one
CID 126660139
17-(5,5-diphenylpent-4-en-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4204535
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038616
(8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038614
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl 3-methylbutanoate
CID 174254345

Frequently Asked Questions

What is the IUPAC name of (1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one?
The IUPAC name of (1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one (CID 126660149) is (1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one.
What is the SMILES notation for (1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one?
The canonical SMILES for (1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one is C[C@@H](C[C@@H]1C[C@@H](C)[C@@]2(CCC3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC34CC42C)O1)CN(C)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one?
The InChIKey is ORCLFCSNFCYOOV-ZWNOKMQRSA-N. The full InChI is InChI=1S/C42H55NO3/c1-28(25-43(5)26-30-11-14-34(15-12-30)45-33-9-7-6-8-10-33)21-35-22-29(2)42(46-35)20-18-37-36-16-13-31-23-32(44)17-19-39(31,3)38(36)24-41(37)27-40(41,42)4/h6-12,14-15,23,28-29,35-38H,13,16-22,24-27H2,1-5H3/t28-,29+,35+,36-,37?,38-,39-,40?,41?,42+/m0/s1.
What are the key properties of (1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one?
(1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one has a molecular weight of 621.91 g/mol, XLogP of 9.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one is sourced from PubChem (CID 126660149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).