[(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone

C56H69NO5 — CID 6727604

IUPAC[(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@@H](O)COCc2ccccc2)CC23CC4CC(CC(C4)C2)C3)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C56H69NO5/c1-39-12-11-24-54(2)52(49-22-20-41(29-46(58)21-19-39)30-51(49)53(60)50-18-10-9-17-48(50)45-15-7-4-8-16-45)23-25-56(54,61)38-57(34-47(59)36-62-35-40-13-5-3-6-14-40)37-55-31-42-26-43(32-55)28-44(27-42)33-55/h3-10,12-18,20,22,30,42-44,46-47,52,58-59,61H,11,19,21,23-29,31-38H2,1-2H3/t42?,43?,44?,46-,47+,52-,54-,55?,56+/m0/s1
InChIKeyCEBIXWKYXAKILZ-DPMDTKJRSA-N
MW836.17 g/mol
LogP10.72
Rot. Bonds13

About [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone

[(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone (PubChem CID 6727604) has the molecular formula C56H69NO5 and a molecular weight of 836.17 g/mol. Its IUPAC name is [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone
PubChem CID6727604
Molecular FormulaC56H69NO5
Molecular Weight836.17 g/mol
Exact Mass835.52
IUPAC Name[(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@@H](O)COCc2ccccc2)CC23CC4CC(CC(C4)C2)C3)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C56H69NO5/c1-39-12-11-24-54(2)52(49-22-20-41(29-46(58)21-19-39)30-51(49)53(60)50-18-10-9-17-48(50)45-15-7-4-8-16-45)23-25-56(54,61)38-57(34-47(59)36-62-35-40-13-5-3-6-14-40)37-55-31-42-26-43(32-55)28-44(27-42)33-55/h3-10,12-18,20,22,30,42-44,46-47,52,58-59,61H,11,19,21,23-29,31-38H2,1-2H3/t42?,43?,44?,46-,47+,52-,54-,55?,56+/m0/s1
InChIKeyCEBIXWKYXAKILZ-DPMDTKJRSA-N
XLogP10.72
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.17
LogP ≤ 510.72
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-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone?
The IUPAC name of [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone (CID 6727604) is [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone.
What is the SMILES notation for [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone?
The canonical SMILES for [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@@H](O)COCc2ccccc2)CC23CC4CC(CC(C4)C2)C3)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)C[C@@H](O)CC1.
What is the InChIKey of [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone?
The InChIKey is CEBIXWKYXAKILZ-DPMDTKJRSA-N. The full InChI is InChI=1S/C56H69NO5/c1-39-12-11-24-54(2)52(49-22-20-41(29-46(58)21-19-39)30-51(49)53(60)50-18-10-9-17-48(50)45-15-7-4-8-16-45)23-25-56(54,61)38-57(34-47(59)36-62-35-40-13-5-3-6-14-40)37-55-31-42-26-43(32-55)28-44(27-42)33-55/h3-10,12-18,20,22,30,42-44,46-47,52,58-59,61H,11,19,21,23-29,31-38H2,1-2H3/t42?,43?,44?,46-,47+,52-,54-,55?,56+/m0/s1.
What are the key properties of [(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone?
[(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone has a molecular weight of 836.17 g/mol, XLogP of 10.72, 13 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-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 6727604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).