1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea

C26H39N3O3 — CID 90010400

IUPAC1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea
SMILESC[C@]12CC[C@H](NC(=O)NCCN)C[C@H]1CC[C@H]1C3=CC[C@H](C4=CC(=O)OC4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C26H39N3O3/c1-25-9-7-18(29-24(31)28-12-11-27)14-17(25)3-4-19-21-6-5-20(16-13-23(30)32-15-16)26(21,2)10-8-22(19)25/h6,13,17-20,22H,3-5,7-12,14-15,27H2,1-2H3,(H2,28,29,31)/t17-,18+,19+,20-,22+,25+,26-/m1/s1
InChIKeyYCSNESLLGUCEBX-KIKWVBIZSA-N
MW441.62 g/mol
LogP3.68
Rot. Bonds4

About 1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea

1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea (PubChem CID 90010400) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea
PubChem CID90010400
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Name1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea
SMILESC[C@]12CC[C@H](NC(=O)NCCN)C[C@H]1CC[C@H]1C3=CC[C@H](C4=CC(=O)OC4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C26H39N3O3/c1-25-9-7-18(29-24(31)28-12-11-27)14-17(25)3-4-19-21-6-5-20(16-13-23(30)32-15-16)26(21,2)10-8-22(19)25/h6,13,17-20,22H,3-5,7-12,14-15,27H2,1-2H3,(H2,28,29,31)/t17-,18+,19+,20-,22+,25+,26-/m1/s1
InChIKeyYCSNESLLGUCEBX-KIKWVBIZSA-N
XLogP3.68
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea?
The IUPAC name of 1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea (CID 90010400) is 1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea.
What is the SMILES notation for 1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea?
The canonical SMILES for 1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea is C[C@]12CC[C@H](NC(=O)NCCN)C[C@H]1CC[C@H]1C3=CC[C@H](C4=CC(=O)OC4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of 1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea?
The InChIKey is YCSNESLLGUCEBX-KIKWVBIZSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-25-9-7-18(29-24(31)28-12-11-27)14-17(25)3-4-19-21-6-5-20(16-13-23(30)32-15-16)26(21,2)10-8-22(19)25/h6,13,17-20,22H,3-5,7-12,14-15,27H2,1-2H3,(H2,28,29,31)/t17-,18+,19+,20-,22+,25+,26-/m1/s1.
What are the key properties of 1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea?
1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea has a molecular weight of 441.62 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea is sourced from PubChem (CID 90010400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).