(2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol

C26H44N2O6 — CID 118529959

IUPAC(2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
SMILESCO/N=C1\C=C2C(CC[C@]3(C)[C@@H](C(C)NCC(OC)OC)CC[C@@]23O)[C@@]2(C)C[C@H](O)[C@H](O)C[C@@H]12
InChIInChI=1S/C26H44N2O6/c1-15(27-14-23(32-4)33-5)16-8-10-26(31)18-11-20(28-34-6)19-12-21(29)22(30)13-24(19,2)17(18)7-9-25(16,26)3/h11,15-17,19,21-23,27,29-31H,7-10,12-14H2,1-6H3/b28-20+/t15?,16-,17?,19+,21-,22+,24-,25-,26-/m1/s1
InChIKeyDGDAHFHSRNDHBY-SRXDWBSESA-N
MW480.65 g/mol
LogP2.22
Rot. Bonds7

About (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol

(2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol (PubChem CID 118529959) has the molecular formula C26H44N2O6 and a molecular weight of 480.65 g/mol. Its IUPAC name is (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol.

Molecular Properties

Compound Name(2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
PubChem CID118529959
Molecular FormulaC26H44N2O6
Molecular Weight480.65 g/mol
Exact Mass480.32
IUPAC Name(2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
SMILESCO/N=C1\C=C2C(CC[C@]3(C)[C@@H](C(C)NCC(OC)OC)CC[C@@]23O)[C@@]2(C)C[C@H](O)[C@H](O)C[C@@H]12
InChIInChI=1S/C26H44N2O6/c1-15(27-14-23(32-4)33-5)16-8-10-26(31)18-11-20(28-34-6)19-12-21(29)22(30)13-24(19,2)17(18)7-9-25(16,26)3/h11,15-17,19,21-23,27,29-31H,7-10,12-14H2,1-6H3/b28-20+/t15?,16-,17?,19+,21-,22+,24-,25-,26-/m1/s1
InChIKeyDGDAHFHSRNDHBY-SRXDWBSESA-N
XLogP2.22
TPSA112.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol?
The IUPAC name of (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol (CID 118529959) is (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol.
What is the SMILES notation for (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol?
The canonical SMILES for (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol is CO/N=C1\C=C2C(CC[C@]3(C)[C@@H](C(C)NCC(OC)OC)CC[C@@]23O)[C@@]2(C)C[C@H](O)[C@H](O)C[C@@H]12.
What is the InChIKey of (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol?
The InChIKey is DGDAHFHSRNDHBY-SRXDWBSESA-N. The full InChI is InChI=1S/C26H44N2O6/c1-15(27-14-23(32-4)33-5)16-8-10-26(31)18-11-20(28-34-6)19-12-21(29)22(30)13-24(19,2)17(18)7-9-25(16,26)3/h11,15-17,19,21-23,27,29-31H,7-10,12-14H2,1-6H3/b28-20+/t15?,16-,17?,19+,21-,22+,24-,25-,26-/m1/s1.
What are the key properties of (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol?
(2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol has a molecular weight of 480.65 g/mol, XLogP of 2.22, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol is sourced from PubChem (CID 118529959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).