(NE)-N-[(5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine

C27H49NO3Si — CID 174074666

IUPAC(NE)-N-[(5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
SMILESCOCC[C@]12CCC(O[Si](C)(C)C(C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12
InChIInChI=1S/C27H49NO3Si/c1-25(2,3)32(6,7)31-20-12-15-27(16-17-30-5)19(18-20)8-9-21-22-10-11-24(28-29)26(22,4)14-13-23(21)27/h19-23,29H,8-18H2,1-7H3/b28-24+/t19-,20?,21-,22-,23-,26-,27+/m0/s1
InChIKeyDLUILWDVIUAMHL-OOWYYVBWSA-N
MW463.78 g/mol
LogP7.27
Rot. Bonds5

About (NE)-N-[(5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine

(NE)-N-[(5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine (PubChem CID 174074666) has the molecular formula C27H49NO3Si and a molecular weight of 463.78 g/mol. Its IUPAC name is (NE)-N-[(5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
PubChem CID174074666
Molecular FormulaC27H49NO3Si
Molecular Weight463.78 g/mol
Exact Mass463.35
IUPAC Name(NE)-N-[(5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
SMILESCOCC[C@]12CCC(O[Si](C)(C)C(C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12
InChIInChI=1S/C27H49NO3Si/c1-25(2,3)32(6,7)31-20-12-15-27(16-17-30-5)19(18-20)8-9-21-22-10-11-24(28-29)26(22,4)14-13-23(21)27/h19-23,29H,8-18H2,1-7H3/b28-24+/t19-,20?,21-,22-,23-,26-,27+/m0/s1
InChIKeyDLUILWDVIUAMHL-OOWYYVBWSA-N
XLogP7.27
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.78
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine (CID 174074666) is (NE)-N-[(5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine is COCC[C@]12CCC(O[Si](C)(C)C(C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12.
What is the InChIKey of (NE)-N-[(5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
The InChIKey is DLUILWDVIUAMHL-OOWYYVBWSA-N. The full InChI is InChI=1S/C27H49NO3Si/c1-25(2,3)32(6,7)31-20-12-15-27(16-17-30-5)19(18-20)8-9-21-22-10-11-24(28-29)26(22,4)14-13-23(21)27/h19-23,29H,8-18H2,1-7H3/b28-24+/t19-,20?,21-,22-,23-,26-,27+/m0/s1.
What are the key properties of (NE)-N-[(5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
(NE)-N-[(5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine has a molecular weight of 463.78 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine is sourced from PubChem (CID 174074666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).