benzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C45H60N4O6 — CID 99652280

IUPACbenzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@]12CC[C@@H](NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)CC[C@@H]12
InChIInChI=1S/C45H60N4O6/c1-44-23-21-33(46-40(50)37-15-9-25-48(37)42(52)54-28-30-11-5-3-6-12-30)27-32(44)17-18-34-35-19-20-39(45(35,2)24-22-36(34)44)47-41(51)38-16-10-26-49(38)43(53)55-29-31-13-7-4-8-14-31/h3-8,11-14,32-39H,9-10,15-29H2,1-2H3,(H,46,50)(H,47,51)/t32-,33-,34+,35+,36+,37+,38+,39+,44+,45+/m1/s1
InChIKeyOYNYKLZNTXFHPM-XVSNQXCFSA-N
MW753.00 g/mol
LogP7.60
Rot. Bonds8

About benzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 99652280) has the molecular formula C45H60N4O6 and a molecular weight of 753.00 g/mol. Its IUPAC name is benzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID99652280
Molecular FormulaC45H60N4O6
Molecular Weight753.00 g/mol
Exact Mass752.45
IUPAC Namebenzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@]12CC[C@@H](NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)CC[C@@H]12
InChIInChI=1S/C45H60N4O6/c1-44-23-21-33(46-40(50)37-15-9-25-48(37)42(52)54-28-30-11-5-3-6-12-30)27-32(44)17-18-34-35-19-20-39(45(35,2)24-22-36(34)44)47-41(51)38-16-10-26-49(38)43(53)55-29-31-13-7-4-8-14-31/h3-8,11-14,32-39H,9-10,15-29H2,1-2H3,(H,46,50)(H,47,51)/t32-,33-,34+,35+,36+,37+,38+,39+,44+,45+/m1/s1
InChIKeyOYNYKLZNTXFHPM-XVSNQXCFSA-N
XLogP7.60
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 99652280) is benzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate is C[C@]12CC[C@@H](NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)CC[C@@H]12.
What is the InChIKey of benzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OYNYKLZNTXFHPM-XVSNQXCFSA-N. The full InChI is InChI=1S/C45H60N4O6/c1-44-23-21-33(46-40(50)37-15-9-25-48(37)42(52)54-28-30-11-5-3-6-12-30)27-32(44)17-18-34-35-19-20-39(45(35,2)24-22-36(34)44)47-41(51)38-16-10-26-49(38)43(53)55-29-31-13-7-4-8-14-31/h3-8,11-14,32-39H,9-10,15-29H2,1-2H3,(H,46,50)(H,47,51)/t32-,33-,34+,35+,36+,37+,38+,39+,44+,45+/m1/s1.
What are the key properties of benzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 753.00 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 99652280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).