(5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one

C29H49NO4 — CID 163843731

IUPAC(5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one
SMILESCCNO[C@@H]1CC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CCC([C@]3(C)CCC(=O)O3)C12
InChIInChI=1S/C29H49NO4/c1-8-30-34-19-17-21-26(4)13-11-22(31)25(2,3)20(26)10-15-27(21,5)28(6)14-9-18(24(19)28)29(7)16-12-23(32)33-29/h18-22,24,30-31H,8-17H2,1-7H3/t18?,19-,20?,21?,22+,24?,26+,27-,28-,29+/m1/s1
InChIKeyOOHAOOSBSMYGRN-LAEPPADBSA-N
MW475.71 g/mol
LogP5.65
Rot. Bonds4

About (5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one

(5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one (PubChem CID 163843731) has the molecular formula C29H49NO4 and a molecular weight of 475.71 g/mol. Its IUPAC name is (5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one
PubChem CID163843731
Molecular FormulaC29H49NO4
Molecular Weight475.71 g/mol
Exact Mass475.37
IUPAC Name(5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one
SMILESCCNO[C@@H]1CC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CCC([C@]3(C)CCC(=O)O3)C12
InChIInChI=1S/C29H49NO4/c1-8-30-34-19-17-21-26(4)13-11-22(31)25(2,3)20(26)10-15-27(21,5)28(6)14-9-18(24(19)28)29(7)16-12-23(32)33-29/h18-22,24,30-31H,8-17H2,1-7H3/t18?,19-,20?,21?,22+,24?,26+,27-,28-,29+/m1/s1
InChIKeyOOHAOOSBSMYGRN-LAEPPADBSA-N
XLogP5.65
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.71
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 163199099
(3S,5R,8R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 16760118
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]oxane-3,4,5-triol
CID 165360406
[(5S,8R,9S,10R,13R,14R,17R)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129317146
[(3R,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70698233
(3R,5R,8R,9R,10R,12R,13S,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 162975833
(3R,5R,8R,9S,10R,12R,13R,14R,17S)-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 162975828
(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 91210637
(3S,14R)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 144675390
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 102103969
17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,12,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162943249
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-propylcarbamate
CID 171352717

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one (CID 163843731) is (5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one is CCNO[C@@H]1CC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CCC([C@]3(C)CCC(=O)O3)C12.
What is the InChIKey of (5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one?
The InChIKey is OOHAOOSBSMYGRN-LAEPPADBSA-N. The full InChI is InChI=1S/C29H49NO4/c1-8-30-34-19-17-21-26(4)13-11-22(31)25(2,3)20(26)10-15-27(21,5)28(6)14-9-18(24(19)28)29(7)16-12-23(32)33-29/h18-22,24,30-31H,8-17H2,1-7H3/t18?,19-,20?,21?,22+,24?,26+,27-,28-,29+/m1/s1.
What are the key properties of (5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one?
(5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one has a molecular weight of 475.71 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3S,8R,10R,12R,14R,17S)-12-(ethylaminooxy)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 163843731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).