naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate

About naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate

naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-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 3363964) has the molecular formula C51H57F2NO5 and a molecular weight of 802.01 g/mol. Its IUPAC name is naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-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

Compound Name	naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-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	3363964
Molecular Formula	C51H57F2NO5
Molecular Weight	802.01 g/mol
Exact Mass	801.42
IUPAC Name	naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
SMILES	CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Oc1ccc2ccccc2c1
InChI	InChI=1S/C51H57F2NO5/c1-46-14-11-37(55)27-49(46)17-18-51(39(28-49)44(56)36-8-10-40(52)41(53)23-36)42(46)12-15-47(2)43(51)13-16-50(47,58)30-54(29-48-24-31-19-32(25-48)21-33(20-31)26-48)45(57)59-38-9-7-34-5-3-4-6-35(34)22-38/h3-10,17-18,22-23,28,31-33,37,42-43,55,58H,11-16,19-21,24-27,29-30H2,1-2H3
InChIKey	ABLZXMGTGIYODV-UHFFFAOYSA-N
XLogP	10.61
TPSA	87.07 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.01
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate (CID 3363964) is naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Oc1ccc2ccccc2c1.

What is the InChIKey of naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?

The InChIKey is ABLZXMGTGIYODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57F2NO5/c1-46-14-11-37(55)27-49(46)17-18-51(39(28-49)44(56)36-8-10-40(52)41(53)23-36)42(46)12-15-47(2)43(51)13-16-50(47,58)30-54(29-48-24-31-19-32(25-48)21-33(20-31)26-48)45(57)59-38-9-7-34-5-3-4-6-35(34)22-38/h3-10,17-18,22-23,28,31-33,37,42-43,55,58H,11-16,19-21,24-27,29-30H2,1-2H3.

What are the key properties of naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?

naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-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 802.01 g/mol, XLogP of 10.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-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 3363964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).