ethyl 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-(naphthalen-1-ylmethyl)carbamate

C34H43NO4 — CID 6724995

IUPACethyl 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-(naphthalen-1-ylmethyl)carbamate
SMILESCCOC(=O)N(Cc1cccc2ccccc12)C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C34H43NO4/c1-4-39-31(37)35(21-24-10-7-9-23-8-5-6-11-27(23)24)22-34(38)19-16-30-28-13-12-25-20-26(36)14-17-32(25,2)29(28)15-18-33(30,34)3/h5-13,26,29-30,36,38H,4,14-22H2,1-3H3/t26-,29-,30-,32-,33-,34+/m0/s1
InChIKeyIUGHZJLLZQFJND-NJXALANWSA-N
MW529.72 g/mol
LogP6.77
Rot. Bonds5

About ethyl 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-(naphthalen-1-ylmethyl)carbamate

ethyl 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-(naphthalen-1-ylmethyl)carbamate (PubChem CID 6724995) has the molecular formula C34H43NO4 and a molecular weight of 529.72 g/mol. Its IUPAC name is ethyl 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-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

Compound Nameethyl 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-(naphthalen-1-ylmethyl)carbamate
PubChem CID6724995
Molecular FormulaC34H43NO4
Molecular Weight529.72 g/mol
Exact Mass529.32
IUPAC Nameethyl 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-(naphthalen-1-ylmethyl)carbamate
SMILESCCOC(=O)N(Cc1cccc2ccccc12)C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C34H43NO4/c1-4-39-31(37)35(21-24-10-7-9-23-8-5-6-11-27(23)24)22-34(38)19-16-30-28-13-12-25-20-26(36)14-17-32(25,2)29(28)15-18-33(30,34)3/h5-13,26,29-30,36,38H,4,14-22H2,1-3H3/t26-,29-,30-,32-,33-,34+/m0/s1
InChIKeyIUGHZJLLZQFJND-NJXALANWSA-N
XLogP6.77
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 ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 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-(naphthalen-1-ylmethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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-(naphthalen-1-ylmethyl)carbamate?
The IUPAC name of ethyl 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-(naphthalen-1-ylmethyl)carbamate (CID 6724995) is ethyl 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-(naphthalen-1-ylmethyl)carbamate.
What is the SMILES notation for ethyl 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-(naphthalen-1-ylmethyl)carbamate?
The canonical SMILES for ethyl 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-(naphthalen-1-ylmethyl)carbamate is CCOC(=O)N(Cc1cccc2ccccc12)C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of ethyl 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-(naphthalen-1-ylmethyl)carbamate?
The InChIKey is IUGHZJLLZQFJND-NJXALANWSA-N. The full InChI is InChI=1S/C34H43NO4/c1-4-39-31(37)35(21-24-10-7-9-23-8-5-6-11-27(23)24)22-34(38)19-16-30-28-13-12-25-20-26(36)14-17-32(25,2)29(28)15-18-33(30,34)3/h5-13,26,29-30,36,38H,4,14-22H2,1-3H3/t26-,29-,30-,32-,33-,34+/m0/s1.
What are the key properties of ethyl 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-(naphthalen-1-ylmethyl)carbamate?
ethyl 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-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 529.72 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 6724995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).