(E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide

C27H44N4O4 — CID 138550372

IUPAC(E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide
SMILESC[C@H](CC/C=C/C(=O)NCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3C(O)C(O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44N4O4/c1-16(6-4-5-7-22(33)29-15-30-31-28)18-8-9-19-23-20(11-13-26(18,19)2)27(3)12-10-17(32)14-21(27)24(34)25(23)35/h5,7,16-21,23-25,32,34-35H,4,6,8-15H2,1-3H3,(H,29,33)/b7-5+/t16-,17-,18-,19+,20+,21+,23+,24?,25?,26-,27-/m1/s1
InChIKeyRNTUOLGTUAXHOK-QRABTCCHSA-N
MW488.67 g/mol
LogP4.30
Rot. Bonds7

About (E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide

(E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide (PubChem CID 138550372) has the molecular formula C27H44N4O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is (E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide.

Molecular Properties

Compound Name(E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide
PubChem CID138550372
Molecular FormulaC27H44N4O4
Molecular Weight488.67 g/mol
Exact Mass488.34
IUPAC Name(E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide
SMILESC[C@H](CC/C=C/C(=O)NCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3C(O)C(O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44N4O4/c1-16(6-4-5-7-22(33)29-15-30-31-28)18-8-9-19-23-20(11-13-26(18,19)2)27(3)12-10-17(32)14-21(27)24(34)25(23)35/h5,7,16-21,23-25,32,34-35H,4,6,8-15H2,1-3H3,(H,29,33)/b7-5+/t16-,17-,18-,19+,20+,21+,23+,24?,25?,26-,27-/m1/s1
InChIKeyRNTUOLGTUAXHOK-QRABTCCHSA-N
XLogP4.30
TPSA138.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide with MolForge

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Related Compounds

(6R)-6-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylhept-2-enamide
CID 158122434
(3R,6S,7R,10R,13R)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 163071212
(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 53477700
N-(azidomethyl)-3-methyl-8-oxo-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 138550812
methyl (4R)-4-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 14445280
4-[(3R,7S,10R,13R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 143549537
(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 20849047
(3R)-3-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 118701766
(6R)-3-hydroxy-2-methyl-6-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 102505609
(2S)-3-methyl-2-[[(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid
CID 163136436
3-methyl-2-[4-(3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]butanoic acid
CID 163136435
(4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 171117936

Frequently Asked Questions

What is the IUPAC name of (E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide?
The IUPAC name of (E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide (CID 138550372) is (E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide.
What is the SMILES notation for (E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide?
The canonical SMILES for (E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide is C[C@H](CC/C=C/C(=O)NCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3C(O)C(O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide?
The InChIKey is RNTUOLGTUAXHOK-QRABTCCHSA-N. The full InChI is InChI=1S/C27H44N4O4/c1-16(6-4-5-7-22(33)29-15-30-31-28)18-8-9-19-23-20(11-13-26(18,19)2)27(3)12-10-17(32)14-21(27)24(34)25(23)35/h5,7,16-21,23-25,32,34-35H,4,6,8-15H2,1-3H3,(H,29,33)/b7-5+/t16-,17-,18-,19+,20+,21+,23+,24?,25?,26-,27-/m1/s1.
What are the key properties of (E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide?
(E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide has a molecular weight of 488.67 g/mol, XLogP of 4.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-N-(azidomethyl)-6-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enamide is sourced from PubChem (CID 138550372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).