naphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate

C53H53NO5 — CID 6726566

IUPACnaphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6ccccc6)cc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C53H53NO5/c1-49-26-23-42(55)32-51(49)29-30-53(44(33-51)47(56)40-19-17-39(18-20-40)37-13-7-4-8-14-37)45(49)24-27-50(2)46(53)25-28-52(50,58)35-54(34-36-11-5-3-6-12-36)48(57)59-43-22-21-38-15-9-10-16-41(38)31-43/h3-22,29-31,33,42,45-46,55,58H,23-28,32,34-35H2,1-2H3/t42?,45-,46-,49-,50+,51+,52-,53-/m1/s1
InChIKeyYSIZMCHEZZLTPZ-UALVZKJHSA-N
MW784.01 g/mol
LogP10.98
Rot. Bonds8

About naphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate

naphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate (PubChem CID 6726566) has the molecular formula C53H53NO5 and a molecular weight of 784.01 g/mol. Its IUPAC name is naphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate.

Molecular Properties

Compound Namenaphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
PubChem CID6726566
Molecular FormulaC53H53NO5
Molecular Weight784.01 g/mol
Exact Mass783.39
IUPAC Namenaphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6ccccc6)cc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C53H53NO5/c1-49-26-23-42(55)32-51(49)29-30-53(44(33-51)47(56)40-19-17-39(18-20-40)37-13-7-4-8-14-37)45(49)24-27-50(2)46(53)25-28-52(50,58)35-54(34-36-11-5-3-6-12-36)48(57)59-43-22-21-38-15-9-10-16-41(38)31-43/h3-22,29-31,33,42,45-46,55,58H,23-28,32,34-35H2,1-2H3/t42?,45-,46-,49-,50+,51+,52-,53-/m1/s1
InChIKeyYSIZMCHEZZLTPZ-UALVZKJHSA-N
XLogP10.98
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.01
LogP ≤ 510.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze naphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?
The IUPAC name of naphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate (CID 6726566) is naphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate.
What is the SMILES notation for naphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?
The canonical SMILES for naphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6ccccc6)cc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?
The InChIKey is YSIZMCHEZZLTPZ-UALVZKJHSA-N. The full InChI is InChI=1S/C53H53NO5/c1-49-26-23-42(55)32-51(49)29-30-53(44(33-51)47(56)40-19-17-39(18-20-40)37-13-7-4-8-14-37)45(49)24-27-50(2)46(53)25-28-52(50,58)35-54(34-36-11-5-3-6-12-36)48(57)59-43-22-21-38-15-9-10-16-41(38)31-43/h3-22,29-31,33,42,45-46,55,58H,23-28,32,34-35H2,1-2H3/t42?,45-,46-,49-,50+,51+,52-,53-/m1/s1.
What are the key properties of naphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?
naphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate has a molecular weight of 784.01 g/mol, XLogP of 10.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate is sourced from PubChem (CID 6726566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).