Question 1

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?

Accepted Answer

The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate (CID 6726137) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate.

Question 2

What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?

Accepted Answer

The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)N(CC12CC3CC(CC(C3)C1)C2)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C.

Question 3

What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?

Accepted Answer

The InChIKey is HHBRVHKKZXXWSH-HXOBOUNXSA-N. The full InChI is InChI=1S/C56H71ClF3NO6/c1-32(2)39-8-6-33(3)20-45(39)67-49(64)61(30-52-25-34-21-35(26-52)23-36(22-34)27-52)31-54(65)17-14-47-51(54,5)16-13-46-50(4)15-12-38(62)28-53(50)18-19-55(46,47)41(29-53)48(63)44-11-10-43(66-44)40-24-37(56(58,59)60)7-9-42(40)57/h7,9-11,18-19,24,29,32-36,38-39,45-47,62,65H,6,8,12-17,20-23,25-28,30-31H2,1-5H3/t33-,34?,35?,36?,38?,39+,45-,46+,47+,50+,51-,52?,53-,54+,55+/m0/s1.

Question 4

What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?

Accepted Answer

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate has a molecular weight of 946.63 g/mol, XLogP of 13.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate is sourced from PubChem (CID 6726137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
PubChem CID	6726137
Molecular Formula	C56H71ClF3NO6
Molecular Weight	946.63 g/mol
Exact Mass	945.49
IUPAC Name	[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
SMILES	CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)N(CC12CC3CC(CC(C3)C1)C2)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
InChI	InChI=1S/C56H71ClF3NO6/c1-32(2)39-8-6-33(3)20-45(39)67-49(64)61(30-52-25-34-21-35(26-52)23-36(22-34)27-52)31-54(65)17-14-47-51(54,5)16-13-46-50(4)15-12-38(62)28-53(50)18-19-55(46,47)41(29-53)48(63)44-11-10-43(66-44)40-24-37(56(58,59)60)7-9-42(40)57/h7,9-11,18-19,24,29,32-36,38-39,45-47,62,65H,6,8,12-17,20-23,25-28,30-31H2,1-5H3/t33-,34?,35?,36?,38?,39+,45-,46+,47+,50+,51-,52?,53-,54+,55+/m0/s1
InChIKey	HHBRVHKKZXXWSH-HXOBOUNXSA-N
XLogP	13.51
TPSA	100.21 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	67
Complexity	—

Rule	Value
MW ≤ 500	946.63
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate with MolForge

Related Compounds

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