ethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate

C37H55NO6 — CID 6727911

IUPACethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate
SMILESCCOC(=O)N(C[C@H]1CCCO1)C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)C3CCCCC3)C[C@@H](O)CCC(C)=CCC[C@@]21C
InChIInChI=1S/C37H55NO6/c1-4-43-35(41)38(24-30-13-9-21-44-30)25-37(42)20-18-33-31-17-15-27(23-32(31)34(40)28-11-6-5-7-12-28)22-29(39)16-14-26(2)10-8-19-36(33,37)3/h10,15,17,23,28-30,33,39,42H,4-9,11-14,16,18-22,24-25H2,1-3H3/t29-,30+,33-,36-,37+/m0/s1
InChIKeyUDMFRUJGYCWHFE-VEBZFWAESA-N
MW609.85 g/mol
LogP7.13
Rot. Bonds7

About ethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate

ethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate (PubChem CID 6727911) has the molecular formula C37H55NO6 and a molecular weight of 609.85 g/mol. Its IUPAC name is ethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate
PubChem CID6727911
Molecular FormulaC37H55NO6
Molecular Weight609.85 g/mol
Exact Mass609.40
IUPAC Nameethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate
SMILESCCOC(=O)N(C[C@H]1CCCO1)C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)C3CCCCC3)C[C@@H](O)CCC(C)=CCC[C@@]21C
InChIInChI=1S/C37H55NO6/c1-4-43-35(41)38(24-30-13-9-21-44-30)25-37(42)20-18-33-31-17-15-27(23-32(31)34(40)28-11-6-5-7-12-28)22-29(39)16-14-26(2)10-8-19-36(33,37)3/h10,15,17,23,28-30,33,39,42H,4-9,11-14,16,18-22,24-25H2,1-3H3/t29-,30+,33-,36-,37+/m0/s1
InChIKeyUDMFRUJGYCWHFE-VEBZFWAESA-N
XLogP7.13
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.85
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate (CID 6727911) is ethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate is CCOC(=O)N(C[C@H]1CCCO1)C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)C3CCCCC3)C[C@@H](O)CCC(C)=CCC[C@@]21C.
What is the InChIKey of ethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate?
The InChIKey is UDMFRUJGYCWHFE-VEBZFWAESA-N. The full InChI is InChI=1S/C37H55NO6/c1-4-43-35(41)38(24-30-13-9-21-44-30)25-37(42)20-18-33-31-17-15-27(23-32(31)34(40)28-11-6-5-7-12-28)22-29(39)16-14-26(2)10-8-19-36(33,37)3/h10,15,17,23,28-30,33,39,42H,4-9,11-14,16,18-22,24-25H2,1-3H3/t29-,30+,33-,36-,37+/m0/s1.
What are the key properties of ethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate?
ethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate has a molecular weight of 609.85 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate is sourced from PubChem (CID 6727911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).