(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

C24H36N2O3 — CID 91076898

IUPAC(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
SMILESC[C@]12CCC(NOC3CCNC3)=CC1CC(C=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H36N2O3/c1-23-8-5-17(26-29-18-7-10-25-13-18)12-16(23)11-15(14-27)22-19-3-4-21(28)24(19,2)9-6-20(22)23/h12,14-16,18-20,22,25-26H,3-11,13H2,1-2H3/t15?,16?,18?,19-,20-,22-,23-,24-/m0/s1
InChIKeyKHIAXWSDHMSREI-RAQMBUKWSA-N
MW400.56 g/mol
LogP3.40
Rot. Bonds4

About (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

(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 (PubChem CID 91076898) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91076898
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name(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
SMILESC[C@]12CCC(NOC3CCNC3)=CC1CC(C=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H36N2O3/c1-23-8-5-17(26-29-18-7-10-25-13-18)12-16(23)11-15(14-27)22-19-3-4-21(28)24(19,2)9-6-20(22)23/h12,14-16,18-20,22,25-26H,3-11,13H2,1-2H3/t15?,16?,18?,19-,20-,22-,23-,24-/m0/s1
InChIKeyKHIAXWSDHMSREI-RAQMBUKWSA-N
XLogP3.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(8R,9S,10R,13S,14S)-3-[(2-aminocyclopentyl)oxyamino]-10,13-dimethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbaldehyde
CID 123619457
(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
(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
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
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,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde
CID 87654039
N-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride
CID 89387751
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
(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
(7R,8R,9S,10S,13S,14S)-7-(methoxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123389280
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(NOC3CCNC3)=CC1CC(C=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is KHIAXWSDHMSREI-RAQMBUKWSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-23-8-5-17(26-29-18-7-10-25-13-18)12-16(23)11-15(14-27)22-19-3-4-21(28)24(19,2)9-6-20(22)23/h12,14-16,18-20,22,25-26H,3-11,13H2,1-2H3/t15?,16?,18?,19-,20-,22-,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.56 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91076898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).