(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

C23H38N2O3 — CID 90992246

IUPAC(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
SMILESC[C@]12CCC(NOC3CCNC3)=CC1C(O)C[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C23H38N2O3/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/h11,15-21,24-27H,3-10,12-13H2,1-2H3/t15?,16-,17-,18+,19?,20?,21?,22+,23-/m0/s1
InChIKeyYNGHWBWDZMRPPN-LHAFOYQSSA-N
MW390.57 g/mol
LogP2.74
Rot. Bonds3

About (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

(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 (PubChem CID 90992246) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90992246
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name(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
SMILESC[C@]12CCC(NOC3CCNC3)=CC1C(O)C[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C23H38N2O3/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/h11,15-21,24-27H,3-10,12-13H2,1-2H3/t15?,16-,17-,18+,19?,20?,21?,22+,23-/m0/s1
InChIKeyYNGHWBWDZMRPPN-LHAFOYQSSA-N
XLogP2.74
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol
CID 87655883
(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol;hydrochloride
CID 173129127
(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
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
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,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
(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
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
(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137
(3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 68730642

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(NOC3CCNC3)=CC1C(O)C[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is YNGHWBWDZMRPPN-LHAFOYQSSA-N. The full InChI is InChI=1S/C23H38N2O3/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/h11,15-21,24-27H,3-10,12-13H2,1-2H3/t15?,16-,17-,18+,19?,20?,21?,22+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.57 g/mol, XLogP of 2.74, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90992246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).