naphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate

C34H43NO4 — CID 6724892

IUPACnaphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate
SMILESCCCN(C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C34H43NO4/c1-4-19-35(31(37)39-27-11-9-23-7-5-6-8-24(23)20-27)22-34(38)18-15-30-28-12-10-25-21-26(36)13-16-32(25,2)29(28)14-17-33(30,34)3/h5-12,20,26,29-30,36,38H,4,13-19,21-22H2,1-3H3/t26-,29-,30-,32-,33-,34+/m0/s1
InChIKeyIZLUWIJVNCYLEZ-NJXALANWSA-N
MW529.72 g/mol
LogP7.03
Rot. Bonds5

About naphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate

naphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate (PubChem CID 6724892) has the molecular formula C34H43NO4 and a molecular weight of 529.72 g/mol. Its IUPAC name is naphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate.

Molecular Properties

Compound Namenaphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate
PubChem CID6724892
Molecular FormulaC34H43NO4
Molecular Weight529.72 g/mol
Exact Mass529.32
IUPAC Namenaphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate
SMILESCCCN(C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C34H43NO4/c1-4-19-35(31(37)39-27-11-9-23-7-5-6-8-24(23)20-27)22-34(38)18-15-30-28-12-10-25-21-26(36)13-16-32(25,2)29(28)14-17-33(30,34)3/h5-12,20,26,29-30,36,38H,4,13-19,21-22H2,1-3H3/t26-,29-,30-,32-,33-,34+/m0/s1
InChIKeyIZLUWIJVNCYLEZ-NJXALANWSA-N
XLogP7.03
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze naphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate?
The IUPAC name of naphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate (CID 6724892) is naphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate.
What is the SMILES notation for naphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate?
The canonical SMILES for naphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate is CCCN(C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate?
The InChIKey is IZLUWIJVNCYLEZ-NJXALANWSA-N. The full InChI is InChI=1S/C34H43NO4/c1-4-19-35(31(37)39-27-11-9-23-7-5-6-8-24(23)20-27)22-34(38)18-15-30-28-12-10-25-21-26(36)13-16-32(25,2)29(28)14-17-33(30,34)3/h5-12,20,26,29-30,36,38H,4,13-19,21-22H2,1-3H3/t26-,29-,30-,32-,33-,34+/m0/s1.
What are the key properties of naphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate?
naphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate has a molecular weight of 529.72 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate is sourced from PubChem (CID 6724892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).