(3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C22H36N2O2 — CID 123607537

IUPAC(3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](C=NOCCN)CC1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C22H36N2O2/c1-21-9-7-15(14-24-26-12-11-23)13-16(21)3-4-17-18-5-6-20(25)22(18,2)10-8-19(17)21/h14-19H,3-13,23H2,1-2H3/t15-,16?,17?,18?,19?,21-,22-/m0/s1
InChIKeyOVYUEILDFLHCEQ-VQYBLUBBSA-N
MW360.54 g/mol
LogP4.18
Rot. Bonds4

About (3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 123607537) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is (3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID123607537
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name(3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](C=NOCCN)CC1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C22H36N2O2/c1-21-9-7-15(14-24-26-12-11-23)13-16(21)3-4-17-18-5-6-20(25)22(18,2)10-8-19(17)21/h14-19H,3-13,23H2,1-2H3/t15-,16?,17?,18?,19?,21-,22-/m0/s1
InChIKeyOVYUEILDFLHCEQ-VQYBLUBBSA-N
XLogP4.18
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 75600389
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-aminopropanoate
CID 67042774
(3S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14562910
(3R,10S)-10,13-dimethyl-3-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163908363
(3R,5S)-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 45043834
(3S,5S,10S,13S)-3-chloro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 6708555
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54293508
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(8R,9S,10S,13S,14S)-3-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 69103388
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462

Frequently Asked Questions

What is the IUPAC name of (3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 123607537) is (3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H](C=NOCCN)CC1CCC1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of (3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is OVYUEILDFLHCEQ-VQYBLUBBSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-21-9-7-15(14-24-26-12-11-23)13-16(21)3-4-17-18-5-6-20(25)22(18,2)10-8-19(17)21/h14-19H,3-13,23H2,1-2H3/t15-,16?,17?,18?,19?,21-,22-/m0/s1.
What are the key properties of (3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 360.54 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123607537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).