naphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate

C49H59NO5S — CID 6727770

IUPACnaphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)c2ccc(C)s2)C[C@@H](O)CC1
InChIInChI=1S/C49H59NO5S/c1-31-9-8-23-48(5)42(40-20-14-33(25-38(51)18-12-31)26-41(40)45(52)44-21-13-32(2)56-44)22-24-49(48,54)30-50(29-36-15-17-37-28-43(36)47(37,3)4)46(53)55-39-19-16-34-10-6-7-11-35(34)27-39/h6-7,9-11,13-14,16,19-21,26-27,36-38,42-43,51,54H,8,12,15,17-18,22-25,28-30H2,1-5H3/t36-,37-,38-,42-,43-,48-,49+/m0/s1
InChIKeyXKWBFQDRQGOINR-AARPVSRZSA-N
MW774.08 g/mol
LogP11.05
Rot. Bonds7

About naphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate

naphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate (PubChem CID 6727770) has the molecular formula C49H59NO5S and a molecular weight of 774.08 g/mol. Its IUPAC name is naphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate.

Molecular Properties

Compound Namenaphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate
PubChem CID6727770
Molecular FormulaC49H59NO5S
Molecular Weight774.08 g/mol
Exact Mass773.41
IUPAC Namenaphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)c2ccc(C)s2)C[C@@H](O)CC1
InChIInChI=1S/C49H59NO5S/c1-31-9-8-23-48(5)42(40-20-14-33(25-38(51)18-12-31)26-41(40)45(52)44-21-13-32(2)56-44)22-24-49(48,54)30-50(29-36-15-17-37-28-43(36)47(37,3)4)46(53)55-39-19-16-34-10-6-7-11-35(34)27-39/h6-7,9-11,13-14,16,19-21,26-27,36-38,42-43,51,54H,8,12,15,17-18,22-25,28-30H2,1-5H3/t36-,37-,38-,42-,43-,48-,49+/m0/s1
InChIKeyXKWBFQDRQGOINR-AARPVSRZSA-N
XLogP11.05
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.08
LogP ≤ 511.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze naphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate?
The IUPAC name of naphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate (CID 6727770) is naphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate.
What is the SMILES notation for naphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate?
The canonical SMILES for naphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)c2ccc(C)s2)C[C@@H](O)CC1.
What is the InChIKey of naphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate?
The InChIKey is XKWBFQDRQGOINR-AARPVSRZSA-N. The full InChI is InChI=1S/C49H59NO5S/c1-31-9-8-23-48(5)42(40-20-14-33(25-38(51)18-12-31)26-41(40)45(52)44-21-13-32(2)56-44)22-24-49(48,54)30-50(29-36-15-17-37-28-43(36)47(37,3)4)46(53)55-39-19-16-34-10-6-7-11-35(34)27-39/h6-7,9-11,13-14,16,19-21,26-27,36-38,42-43,51,54H,8,12,15,17-18,22-25,28-30H2,1-5H3/t36-,37-,38-,42-,43-,48-,49+/m0/s1.
What are the key properties of naphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate?
naphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate has a molecular weight of 774.08 g/mol, XLogP of 11.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate is sourced from PubChem (CID 6727770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).