N-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide

C30H47N3O5 — CID 90009928

IUPACN-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)N(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)CC1
InChIInChI=1S/C30H47N3O5/c1-28-9-7-21(32(4)27(36)33-13-11-31(3)12-14-33)16-20(28)5-6-23-24(28)17-25(34)29(2)22(8-10-30(23,29)37)19-15-26(35)38-18-19/h15,20-25,34,37H,5-14,16-18H2,1-4H3/t20-,21+,22-,23-,24+,25-,28+,29+,30+/m1/s1
InChIKeyVRBGSSKLMGLUQI-DWFXKELZSA-N
MW529.72 g/mol
LogP2.88
Rot. Bonds2

About N-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide

N-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide (PubChem CID 90009928) has the molecular formula C30H47N3O5 and a molecular weight of 529.72 g/mol. Its IUPAC name is N-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide
PubChem CID90009928
Molecular FormulaC30H47N3O5
Molecular Weight529.72 g/mol
Exact Mass529.35
IUPAC NameN-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)N(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)CC1
InChIInChI=1S/C30H47N3O5/c1-28-9-7-21(32(4)27(36)33-13-11-31(3)12-14-33)16-20(28)5-6-23-24(28)17-25(34)29(2)22(8-10-30(23,29)37)19-15-26(35)38-18-19/h15,20-25,34,37H,5-14,16-18H2,1-4H3/t20-,21+,22-,23-,24+,25-,28+,29+,30+/m1/s1
InChIKeyVRBGSSKLMGLUQI-DWFXKELZSA-N
XLogP2.88
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.72
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide?
The IUPAC name of N-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide (CID 90009928) is N-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide?
The canonical SMILES for N-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide is CN1CCN(C(=O)N(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)CC1.
What is the InChIKey of N-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide?
The InChIKey is VRBGSSKLMGLUQI-DWFXKELZSA-N. The full InChI is InChI=1S/C30H47N3O5/c1-28-9-7-21(32(4)27(36)33-13-11-31(3)12-14-33)16-20(28)5-6-23-24(28)17-25(34)29(2)22(8-10-30(23,29)37)19-15-26(35)38-18-19/h15,20-25,34,37H,5-14,16-18H2,1-4H3/t20-,21+,22-,23-,24+,25-,28+,29+,30+/m1/s1.
What are the key properties of N-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide?
N-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide has a molecular weight of 529.72 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 90009928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).