N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide

C30H44FNO2 — CID 174138072

IUPACN-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide
SMILESCCOC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CCC4[C@@H](C)NC(=O)c4ccccc4F)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C30H44FNO2/c1-4-34-18-20-9-11-22-21(17-20)10-12-24-23(22)15-16-30(3)26(13-14-27(24)30)19(2)32-29(33)25-7-5-6-8-28(25)31/h5-8,19-24,26-27H,4,9-18H2,1-3H3,(H,32,33)/t19-,20+,21-,22+,23?,24-,26?,27?,30-/m1/s1
InChIKeyYGJZSXKYOURNJW-NNXVOPGDSA-N
MW469.69 g/mol
LogP6.87
Rot. Bonds6

About N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide

N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide (PubChem CID 174138072) has the molecular formula C30H44FNO2 and a molecular weight of 469.69 g/mol. Its IUPAC name is N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide
PubChem CID174138072
Molecular FormulaC30H44FNO2
Molecular Weight469.69 g/mol
Exact Mass469.34
IUPAC NameN-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide
SMILESCCOC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CCC4[C@@H](C)NC(=O)c4ccccc4F)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C30H44FNO2/c1-4-34-18-20-9-11-22-21(17-20)10-12-24-23(22)15-16-30(3)26(13-14-27(24)30)19(2)32-29(33)25-7-5-6-8-28(25)31/h5-8,19-24,26-27H,4,9-18H2,1-3H3,(H,32,33)/t19-,20+,21-,22+,23?,24-,26?,27?,30-/m1/s1
InChIKeyYGJZSXKYOURNJW-NNXVOPGDSA-N
XLogP6.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.69
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide (CID 174138072) is N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide is CCOC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CCC4[C@@H](C)NC(=O)c4ccccc4F)[C@@H]3CC[C@@H]2C1.
What is the InChIKey of N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide?
The InChIKey is YGJZSXKYOURNJW-NNXVOPGDSA-N. The full InChI is InChI=1S/C30H44FNO2/c1-4-34-18-20-9-11-22-21(17-20)10-12-24-23(22)15-16-30(3)26(13-14-27(24)30)19(2)32-29(33)25-7-5-6-8-28(25)31/h5-8,19-24,26-27H,4,9-18H2,1-3H3,(H,32,33)/t19-,20+,21-,22+,23?,24-,26?,27?,30-/m1/s1.
What are the key properties of N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide?
N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide has a molecular weight of 469.69 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 174138072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).