[(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate

C31H52N2O2 — CID 57240478

IUPAC[(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)OC1(N2CCCCC2)CCC2CC[C@@H]3[C@@H](CC[C@]4(C)CC(N5CCCCC5)C[C@@H]34)[C@@]2(C)C1
InChIInChI=1S/C31H52N2O2/c1-23(34)35-31(33-18-8-5-9-19-33)15-12-24-10-11-26-27(30(24,3)22-31)13-14-29(2)21-25(20-28(26)29)32-16-6-4-7-17-32/h24-28H,4-22H2,1-3H3/t24?,25?,26-,27-,28+,29-,30+,31?/m1/s1
InChIKeyOOHMMBZIDKLJMX-SGQMTKEESA-N
MW484.77 g/mol
LogP6.63
Rot. Bonds3

About [(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate

[(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate (PubChem CID 57240478) has the molecular formula C31H52N2O2 and a molecular weight of 484.77 g/mol. Its IUPAC name is [(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
PubChem CID57240478
Molecular FormulaC31H52N2O2
Molecular Weight484.77 g/mol
Exact Mass484.40
IUPAC Name[(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)OC1(N2CCCCC2)CCC2CC[C@@H]3[C@@H](CC[C@]4(C)CC(N5CCCCC5)C[C@@H]34)[C@@]2(C)C1
InChIInChI=1S/C31H52N2O2/c1-23(34)35-31(33-18-8-5-9-19-33)15-12-24-10-11-26-27(30(24,3)22-31)13-14-29(2)21-25(20-28(26)29)32-16-6-4-7-17-32/h24-28H,4-22H2,1-3H3/t24?,25?,26-,27-,28+,29-,30+,31?/m1/s1
InChIKeyOOHMMBZIDKLJMX-SGQMTKEESA-N
XLogP6.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate with MolForge

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Related Compounds

(2S,3S,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70523445
[(5R,8S,9S,10S,13S,14R,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 125028329
[(5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 7052935
[(2R,10S,13S,16S,17R)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10413622
[(10S,13S)-17-acetyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154790164
[(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate
CID 50925604
[(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11868958
(5R,8R,9R,10S,13R,14R,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 7829981
(5R,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 11917288
(1R,2S,8R,11S,12R,14S,16R)-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-14-ol
CID 162876325
2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-14-ol
CID 625948
[(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124899075

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate?
The IUPAC name of [(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate (CID 57240478) is [(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate.
What is the SMILES notation for [(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate?
The canonical SMILES for [(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate is CC(=O)OC1(N2CCCCC2)CCC2CC[C@@H]3[C@@H](CC[C@]4(C)CC(N5CCCCC5)C[C@@H]34)[C@@]2(C)C1.
What is the InChIKey of [(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate?
The InChIKey is OOHMMBZIDKLJMX-SGQMTKEESA-N. The full InChI is InChI=1S/C31H52N2O2/c1-23(34)35-31(33-18-8-5-9-19-33)15-12-24-10-11-26-27(30(24,3)22-31)13-14-29(2)21-25(20-28(26)29)32-16-6-4-7-17-32/h24-28H,4-22H2,1-3H3/t24?,25?,26-,27-,28+,29-,30+,31?/m1/s1.
What are the key properties of [(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate?
[(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate has a molecular weight of 484.77 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13R,14S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate is sourced from PubChem (CID 57240478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).