N-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide

C26H44N4O3 — CID 176537949

IUPACN-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide
SMILES[H]/N=C(\C)NN(CC(=O)[C@H]1CC[C@H]2C3CC[C@H]4C[C@@](O)(COC)CCC4(C)[C@H]3CCC12C)N=C
InChIInChI=1S/C26H44N4O3/c1-17(27)29-30(28-4)15-23(31)22-9-8-20-19-7-6-18-14-26(32,16-33-5)13-12-24(18,2)21(19)10-11-25(20,22)3/h18-22,32H,4,6-16H2,1-3,5H3,(H2,27,29)/t18-,19?,20-,21-,22+,24?,25?,26+/m0/s1
InChIKeyFORDCRXRRHJVHI-UPFJSCNZSA-N
MW460.66 g/mol
LogP4.01
Rot. Bonds7

About N-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide

N-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide (PubChem CID 176537949) has the molecular formula C26H44N4O3 and a molecular weight of 460.66 g/mol. Its IUPAC name is N-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide.

Molecular Properties

Compound NameN-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide
PubChem CID176537949
Molecular FormulaC26H44N4O3
Molecular Weight460.66 g/mol
Exact Mass460.34
IUPAC NameN-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide
SMILES[H]/N=C(\C)NN(CC(=O)[C@H]1CC[C@H]2C3CC[C@H]4C[C@@](O)(COC)CCC4(C)[C@H]3CCC12C)N=C
InChIInChI=1S/C26H44N4O3/c1-17(27)29-30(28-4)15-23(31)22-9-8-20-19-7-6-18-14-26(32,16-33-5)13-12-24(18,2)21(19)10-11-25(20,22)3/h18-22,32H,4,6-16H2,1-3,5H3,(H2,27,29)/t18-,19?,20-,21-,22+,24?,25?,26+/m0/s1
InChIKeyFORDCRXRRHJVHI-UPFJSCNZSA-N
XLogP4.01
TPSA98.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide with MolForge

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Related Compounds

N'-[amino-[2-[(3R,5S,9S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]amino]ethanimidamide
CID 172956606
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one
CID 101423977
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrrolidin-1-ylethanone
CID 101423979
1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 174158816
1-[(3S,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 176777019
1-[3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 73026595
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 144732852
2-(4-aminophenyl)sulfanyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 21310312
2-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetonitrile
CID 10808280
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(bromomethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70062184
2-[(4-hydrazinyl-3-pyridinyl)amino]-1-[3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 163437586
2-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methoxy]ethyl acetate
CID 70060026

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide?
The IUPAC name of N-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide (CID 176537949) is N-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide.
What is the SMILES notation for N-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide?
The canonical SMILES for N-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide is [H]/N=C(\C)NN(CC(=O)[C@H]1CC[C@H]2C3CC[C@H]4C[C@@](O)(COC)CCC4(C)[C@H]3CCC12C)N=C.
What is the InChIKey of N-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide?
The InChIKey is FORDCRXRRHJVHI-UPFJSCNZSA-N. The full InChI is InChI=1S/C26H44N4O3/c1-17(27)29-30(28-4)15-23(31)22-9-8-20-19-7-6-18-14-26(32,16-33-5)13-12-24(18,2)21(19)10-11-25(20,22)3/h18-22,32H,4,6-16H2,1-3,5H3,(H2,27,29)/t18-,19?,20-,21-,22+,24?,25?,26+/m0/s1.
What are the key properties of N-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide?
N-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide has a molecular weight of 460.66 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3R,5S,9S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]ethanimidamide is sourced from PubChem (CID 176537949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).