2-amino-N-[(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]-3-methylbutanamide

C28H42N2O3 — CID 118872802

IUPAC2-amino-N-[(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]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)N[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H](C5=CC(=O)OC5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C28H42N2O3/c1-16(2)25(29)26(32)30-19-9-11-27(3)18(14-19)5-6-20-22-8-7-21(17-13-24(31)33-15-17)28(22,4)12-10-23(20)27/h8,13,16,18-21,23,25H,5-7,9-12,14-15,29H2,1-4H3,(H,30,32)/t18-,19+,20+,21-,23+,25?,27+,28-/m1/s1
InChIKeyPNFHVMKDRJUJMM-KMEPAWCWSA-N
MW454.66 g/mol
LogP4.52
Rot. Bonds4

About 2-amino-N-[(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]-3-methylbutanamide

2-amino-N-[(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]-3-methylbutanamide (PubChem CID 118872802) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 2-amino-N-[(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]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[(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]-3-methylbutanamide
PubChem CID118872802
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name2-amino-N-[(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]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)N[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H](C5=CC(=O)OC5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C28H42N2O3/c1-16(2)25(29)26(32)30-19-9-11-27(3)18(14-19)5-6-20-22-8-7-21(17-13-24(31)33-15-17)28(22,4)12-10-23(20)27/h8,13,16,18-21,23,25H,5-7,9-12,14-15,29H2,1-4H3,(H,30,32)/t18-,19+,20+,21-,23+,25?,27+,28-/m1/s1
InChIKeyPNFHVMKDRJUJMM-KMEPAWCWSA-N
XLogP4.52
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-N-[(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]-3-methylbutanamide with MolForge

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Related Compounds

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
2-pyrrolidin-1-ylethyl N-[(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]carbamate
CID 90009752
2-amino-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide
CID 90010033
(2S)-2-amino-N-[(3S,5S,8S,9S,10S,13S,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide
CID 146468476
(3S)-N-[(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]-3-hydroxy-N-methylpyrrolidine-1-carboxamide
CID 90010307
3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 163022902
[(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]-(3-pyrrolidin-1-ylpropyl)carbamic acid
CID 118872440
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-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]carbamic acid
CID 90009700
3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
CID 162978579
1-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-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]-3-(2-hydroxyethyl)urea
CID 90010205
(3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-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]pyrrolidine-1-carboxamide
CID 90009961
(3R)-3-hydroxy-N-[(3R,5R,8R,9R,10R,13R,14R,17R)-14-hydroxy-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]pyrrolidine-1-carboxamide
CID 146468766

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(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]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[(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]-3-methylbutanamide (CID 118872802) is 2-amino-N-[(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]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[(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]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[(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]-3-methylbutanamide is CC(C)C(N)C(=O)N[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H](C5=CC(=O)OC5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of 2-amino-N-[(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]-3-methylbutanamide?
The InChIKey is PNFHVMKDRJUJMM-KMEPAWCWSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-16(2)25(29)26(32)30-19-9-11-27(3)18(14-19)5-6-20-22-8-7-21(17-13-24(31)33-15-17)28(22,4)12-10-23(20)27/h8,13,16,18-21,23,25H,5-7,9-12,14-15,29H2,1-4H3,(H,30,32)/t18-,19+,20+,21-,23+,25?,27+,28-/m1/s1.
What are the key properties of 2-amino-N-[(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]-3-methylbutanamide?
2-amino-N-[(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]-3-methylbutanamide has a molecular weight of 454.66 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(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]-3-methylbutanamide is sourced from PubChem (CID 118872802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).