[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate

C57H67NO5 — CID 6728550

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2cccc3ccccc23)C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C57H67NO5/c1-38(2)46-28-25-40(4)33-53(46)63-55(61)58(36-44-20-13-19-42-18-9-10-21-47(42)44)37-57(62)32-30-52-49-29-26-41(34-45(59)27-24-39(3)15-14-31-56(52,57)5)35-51(49)54(60)50-23-12-11-22-48(50)43-16-7-6-8-17-43/h6-13,15-23,26,29,35,38,40,45-46,52-53,59,62H,14,24-25,27-28,30-34,36-37H2,1-5H3/t40-,45-,46+,52-,53-,56-,57+/m0/s1
InChIKeyHHTLHMGMKOQTDR-NEVFYLGVSA-N
MW846.17 g/mol
LogP12.88
Rot. Bonds9

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate (PubChem CID 6728550) has the molecular formula C57H67NO5 and a molecular weight of 846.17 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
PubChem CID6728550
Molecular FormulaC57H67NO5
Molecular Weight846.17 g/mol
Exact Mass845.50
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2cccc3ccccc23)C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C57H67NO5/c1-38(2)46-28-25-40(4)33-53(46)63-55(61)58(36-44-20-13-19-42-18-9-10-21-47(42)44)37-57(62)32-30-52-49-29-26-41(34-45(59)27-24-39(3)15-14-31-56(52,57)5)35-51(49)54(60)50-23-12-11-22-48(50)43-16-7-6-8-17-43/h6-13,15-23,26,29,35,38,40,45-46,52-53,59,62H,14,24-25,27-28,30-34,36-37H2,1-5H3/t40-,45-,46+,52-,53-,56-,57+/m0/s1
InChIKeyHHTLHMGMKOQTDR-NEVFYLGVSA-N
XLogP12.88
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.17
LogP ≤ 512.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate (CID 6728550) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2cccc3ccccc23)C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)C[C@@H](O)CC1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate?
The InChIKey is HHTLHMGMKOQTDR-NEVFYLGVSA-N. The full InChI is InChI=1S/C57H67NO5/c1-38(2)46-28-25-40(4)33-53(46)63-55(61)58(36-44-20-13-19-42-18-9-10-21-47(42)44)37-57(62)32-30-52-49-29-26-41(34-45(59)27-24-39(3)15-14-31-56(52,57)5)35-51(49)54(60)50-23-12-11-22-48(50)43-16-7-6-8-17-43/h6-13,15-23,26,29,35,38,40,45-46,52-53,59,62H,14,24-25,27-28,30-34,36-37H2,1-5H3/t40-,45-,46+,52-,53-,56-,57+/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 846.17 g/mol, XLogP of 12.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 6728550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).