(6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C23H38N2O3 — CID 123319589

IUPAC(6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCNCCONC1=CC2[C@@H](CO)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C23H38N2O3/c1-22-8-6-16(25-28-11-10-24-3)13-20(22)15(14-26)12-17-18-4-5-21(27)23(18,2)9-7-19(17)22/h13,15,17-20,24-26H,4-12,14H2,1-3H3/t15-,17+,18+,19+,20?,22-,23+/m1/s1
InChIKeyIYUPXKXJMURSEU-ZWQITBKWSA-N
MW390.57 g/mol
LogP3.05
Rot. Bonds6

About (6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 123319589) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is (6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID123319589
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name(6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCNCCONC1=CC2[C@@H](CO)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C23H38N2O3/c1-22-8-6-16(25-28-11-10-24-3)13-20(22)15(14-26)12-17-18-4-5-21(27)23(18,2)9-7-19(17)22/h13,15,17-20,24-26H,4-12,14H2,1-3H3/t15-,17+,18+,19+,20?,22-,23+/m1/s1
InChIKeyIYUPXKXJMURSEU-ZWQITBKWSA-N
XLogP3.05
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

N-[[(8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-10,13-dimethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-yl]methyl]formamide
CID 123472079
(8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 123922406
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 123541210
(8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-7-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 123423309
(7R,8R,9S,10R,13S,14S)-3-(2-aminoethoxyamino)-7-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 123224038
(8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 123857777
(3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11638596
(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021
(3E,4S,8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-[2-(methylamino)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 25261273
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[3-(methylamino)propoxyimino]-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxamide;hydrochloride
CID 87709565
(3E,5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;hydrochloride
CID 46906425
(8R,9R,10R,13S,14S)-4-ethyl-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 68731820

Frequently Asked Questions

What is the IUPAC name of (6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 123319589) is (6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CNCCONC1=CC2[C@@H](CO)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of (6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is IYUPXKXJMURSEU-ZWQITBKWSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-22-8-6-16(25-28-11-10-24-3)13-20(22)15(14-26)12-17-18-4-5-21(27)23(18,2)9-7-19(17)22/h13,15,17-20,24-26H,4-12,14H2,1-3H3/t15-,17+,18+,19+,20?,22-,23+/m1/s1.
What are the key properties of (6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 390.57 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123319589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).