(10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione

C23H34N2O3 — CID 90911572

IUPAC(10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
SMILESC[C@]12CCC(NO[C@@H]3CCNC3)=CC1C(=O)CC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C23H34N2O3/c1-22-8-5-14(25-28-15-7-10-24-13-15)11-19(22)20(26)12-16-17-3-4-21(27)23(17,2)9-6-18(16)22/h11,15-19,24-25H,3-10,12-13H2,1-2H3/t15-,16?,17?,18?,19?,22-,23+/m1/s1
InChIKeyCCVYEVBYNBDYBF-XWWPAYPQSA-N
MW386.54 g/mol
LogP3.15
Rot. Bonds3

About (10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione

(10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione (PubChem CID 90911572) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is (10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione.

Molecular Properties

Compound Name(10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
PubChem CID90911572
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name(10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
SMILESC[C@]12CCC(NO[C@@H]3CCNC3)=CC1C(=O)CC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C23H34N2O3/c1-22-8-5-14(25-28-15-7-10-24-13-15)11-19(22)20(26)12-16-17-3-4-21(27)23(17,2)9-6-18(16)22/h11,15-19,24-25H,3-10,12-13H2,1-2H3/t15-,16?,17?,18?,19?,22-,23+/m1/s1
InChIKeyCCVYEVBYNBDYBF-XWWPAYPQSA-N
XLogP3.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione with MolForge

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Related Compounds

16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 123359345
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione
CID 91194577
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbaldehyde
CID 91076898
10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 123436356
(3E,5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 24951330
(8R,9R,10R,13S,14S)-7-(methoxymethyl)-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 91482242
(3E,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87653982
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128932
7-hydroxy-6,10-bis(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 123826725
(8R,9R,10R,13S,14S)-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol
CID 90992246
(3E,5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 24948930
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione
CID 68729179

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The IUPAC name of (10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione (CID 90911572) is (10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione.
What is the SMILES notation for (10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The canonical SMILES for (10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione is C[C@]12CCC(NO[C@@H]3CCNC3)=CC1C(=O)CC1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of (10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The InChIKey is CCVYEVBYNBDYBF-XWWPAYPQSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-22-8-5-14(25-28-15-7-10-24-13-15)11-19(22)20(26)12-16-17-3-4-21(27)23(17,2)9-6-18(16)22/h11,15-19,24-25H,3-10,12-13H2,1-2H3/t15-,16?,17?,18?,19?,22-,23+/m1/s1.
What are the key properties of (10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
(10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione has a molecular weight of 386.54 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-10,13-dimethyl-3-[[(3R)-pyrrolidin-3-yl]oxyamino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione is sourced from PubChem (CID 90911572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).