[(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone

C39H49NO5 — CID 6728036

IUPAC[(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccccc2)C[C@H](O)CO)c2ccc(cc2C(=O)c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C39H49NO5/c1-28-10-9-20-38(2)36(19-21-39(38,45)27-40(25-33(43)26-41)24-29-11-5-3-6-12-29)34-18-16-30(22-32(42)17-15-28)23-35(34)37(44)31-13-7-4-8-14-31/h3-8,10-14,16,18,23,32-33,36,41-43,45H,9,15,17,19-22,24-27H2,1-2H3/t32-,33-,36-,38-,39+/m0/s1
InChIKeyGVXNRSBCIGCMTB-FYZWRCCISA-N
MW611.82 g/mol
LogP5.81
Rot. Bonds9

About [(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone

[(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone (PubChem CID 6728036) has the molecular formula C39H49NO5 and a molecular weight of 611.82 g/mol. Its IUPAC name is [(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone
PubChem CID6728036
Molecular FormulaC39H49NO5
Molecular Weight611.82 g/mol
Exact Mass611.36
IUPAC Name[(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccccc2)C[C@H](O)CO)c2ccc(cc2C(=O)c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C39H49NO5/c1-28-10-9-20-38(2)36(19-21-39(38,45)27-40(25-33(43)26-41)24-29-11-5-3-6-12-29)34-18-16-30(22-32(42)17-15-28)23-35(34)37(44)31-13-7-4-8-14-31/h3-8,10-14,16,18,23,32-33,36,41-43,45H,9,15,17,19-22,24-27H2,1-2H3/t32-,33-,36-,38-,39+/m0/s1
InChIKeyGVXNRSBCIGCMTB-FYZWRCCISA-N
XLogP5.81
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.82
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone?
The IUPAC name of [(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone (CID 6728036) is [(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone.
What is the SMILES notation for [(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone?
The canonical SMILES for [(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccccc2)C[C@H](O)CO)c2ccc(cc2C(=O)c2ccccc2)C[C@@H](O)CC1.
What is the InChIKey of [(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone?
The InChIKey is GVXNRSBCIGCMTB-FYZWRCCISA-N. The full InChI is InChI=1S/C39H49NO5/c1-28-10-9-20-38(2)36(19-21-39(38,45)27-40(25-33(43)26-41)24-29-11-5-3-6-12-29)34-18-16-30(22-32(42)17-15-28)23-35(34)37(44)31-13-7-4-8-14-31/h3-8,10-14,16,18,23,32-33,36,41-43,45H,9,15,17,19-22,24-27H2,1-2H3/t32-,33-,36-,38-,39+/m0/s1.
What are the key properties of [(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone?
[(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone has a molecular weight of 611.82 g/mol, XLogP of 5.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone is sourced from PubChem (CID 6728036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).