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

C27H38N2O3 — CID 90010033

IUPAC2-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
SMILESCC(N)C(=O)N[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H](c5ccc(=O)oc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C27H38N2O3/c1-16(28)25(31)29-19-10-12-26(2)18(14-19)5-6-20-22-8-7-21(17-4-9-24(30)32-15-17)27(22,3)13-11-23(20)26/h4,8-9,15-16,18-21,23H,5-7,10-14,28H2,1-3H3,(H,29,31)/t16?,18-,19+,20+,21-,23+,26+,27-/m1/s1
InChIKeyNMKBGAWACPVQSL-XOYFDSBKSA-N
MW438.61 g/mol
LogP4.52
Rot. Bonds3

About 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

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 (PubChem CID 90010033) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID90010033
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name2-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
SMILESCC(N)C(=O)N[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H](c5ccc(=O)oc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C27H38N2O3/c1-16(28)25(31)29-19-10-12-26(2)18(14-19)5-6-20-22-8-7-21(17-4-9-24(30)32-15-17)27(22,3)13-11-23(20)26/h4,8-9,15-16,18-21,23H,5-7,10-14,28H2,1-3H3,(H,29,31)/t16?,18-,19+,20+,21-,23+,26+,27-/m1/s1
InChIKeyNMKBGAWACPVQSL-XOYFDSBKSA-N
XLogP4.52
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
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-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(N)C(=O)N[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H](c5ccc(=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-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide?
The InChIKey is NMKBGAWACPVQSL-XOYFDSBKSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-16(28)25(31)29-19-10-12-26(2)18(14-19)5-6-20-22-8-7-21(17-4-9-24(30)32-15-17)27(22,3)13-11-23(20)26/h4,8-9,15-16,18-21,23H,5-7,10-14,28H2,1-3H3,(H,29,31)/t16?,18-,19+,20+,21-,23+,26+,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 438.61 g/mol, XLogP of 4.52, 3 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-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide is sourced from PubChem (CID 90010033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).