[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone

C47H55NO5 — CID 6725451

IUPAC[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN4CCC[C@@H]4C(O)(c4ccccc4)c4ccccc4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1
InChIInChI=1S/C47H55NO5/c1-33-12-10-27-45(2)42(40-25-19-34(30-38(49)22-18-33)31-41(40)44(50)35-20-23-39(53-3)24-21-35)26-28-46(45,51)32-48-29-11-17-43(48)47(52,36-13-6-4-7-14-36)37-15-8-5-9-16-37/h4-9,12-16,19-21,23-25,31,38,42-43,49,51-52H,10-11,17-18,22,26-30,32H2,1-3H3/t38-,42-,43+,45-,46+/m0/s1
InChIKeyGHKXXXJBLUFEIQ-HRSYUZQHSA-N
MW713.96 g/mol
LogP8.37
Rot. Bonds8

About [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone

[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone (PubChem CID 6725451) has the molecular formula C47H55NO5 and a molecular weight of 713.96 g/mol. Its IUPAC name is [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
PubChem CID6725451
Molecular FormulaC47H55NO5
Molecular Weight713.96 g/mol
Exact Mass713.41
IUPAC Name[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN4CCC[C@@H]4C(O)(c4ccccc4)c4ccccc4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1
InChIInChI=1S/C47H55NO5/c1-33-12-10-27-45(2)42(40-25-19-34(30-38(49)22-18-33)31-41(40)44(50)35-20-23-39(53-3)24-21-35)26-28-46(45,51)32-48-29-11-17-43(48)47(52,36-13-6-4-7-14-36)37-15-8-5-9-16-37/h4-9,12-16,19-21,23-25,31,38,42-43,49,51-52H,10-11,17-18,22,26-30,32H2,1-3H3/t38-,42-,43+,45-,46+/m0/s1
InChIKeyGHKXXXJBLUFEIQ-HRSYUZQHSA-N
XLogP8.37
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.96
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone with MolForge

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Related Compounds

[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 6725449
2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
CID 4581425
[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
CID 4580978
[(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
CID 6725634
[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
CID 6725520
3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 4608687
[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 4990857
8-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3363963
[(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
CID 6725378
1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 6725459
naphthalen-2-yl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
CID 4648343
1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea
CID 3631954

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone (CID 6725451) is [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN4CCC[C@@H]4C(O)(c4ccccc4)c4ccccc4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1.
What is the InChIKey of [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The InChIKey is GHKXXXJBLUFEIQ-HRSYUZQHSA-N. The full InChI is InChI=1S/C47H55NO5/c1-33-12-10-27-45(2)42(40-25-19-34(30-38(49)22-18-33)31-41(40)44(50)35-20-23-39(53-3)24-21-35)26-28-46(45,51)32-48-29-11-17-43(48)47(52,36-13-6-4-7-14-36)37-15-8-5-9-16-37/h4-9,12-16,19-21,23-25,31,38,42-43,49,51-52H,10-11,17-18,22,26-30,32H2,1-3H3/t38-,42-,43+,45-,46+/m0/s1.
What are the key properties of [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone has a molecular weight of 713.96 g/mol, XLogP of 8.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S,13S)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 6725451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).