(17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone

C31H40N2O3 — CID 11202619

IUPAC(17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CC3C4CCc5cc(OCc6ccccc6)ccc5C4CCC3(C)C2O)CC1
InChIInChI=1S/C31H40N2O3/c1-31-13-12-25-24-11-9-23(36-20-21-6-4-3-5-7-21)18-22(24)8-10-26(25)28(31)19-27(29(31)34)30(35)33-16-14-32(2)15-17-33/h3-7,9,11,18,25-29,34H,8,10,12-17,19-20H2,1-2H3
InChIKeyKWPTZZNBEQSRLI-UHFFFAOYSA-N
MW488.67 g/mol
LogP4.48
Rot. Bonds4

About (17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone

(17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 11202619) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is (17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID11202619
Molecular FormulaC31H40N2O3
Molecular Weight488.67 g/mol
Exact Mass488.30
IUPAC Name(17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CC3C4CCc5cc(OCc6ccccc6)ccc5C4CCC3(C)C2O)CC1
InChIInChI=1S/C31H40N2O3/c1-31-13-12-25-24-11-9-23(36-20-21-6-4-3-5-7-21)18-22(24)8-10-26(25)28(31)19-27(29(31)34)30(35)33-16-14-32(2)15-17-33/h3-7,9,11,18,25-29,34H,8,10,12-17,19-20H2,1-2H3
InChIKeyKWPTZZNBEQSRLI-UHFFFAOYSA-N
XLogP4.48
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(8R,9S,13S,14S)-16-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 90808021
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
(8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 122222087
2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 59897428
2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 22858087
(13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(dimethylamino)acetate
CID 123736879
[(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 87396758
1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone
CID 58622091
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;phenylmethoxymethylbenzene
CID 20833555
3-[[(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propan-1-ol
CID 126565127
benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 70627413

Frequently Asked Questions

What is the IUPAC name of (17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone (CID 11202619) is (17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2CC3C4CCc5cc(OCc6ccccc6)ccc5C4CCC3(C)C2O)CC1.
What is the InChIKey of (17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KWPTZZNBEQSRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O3/c1-31-13-12-25-24-11-9-23(36-20-21-6-4-3-5-7-21)18-22(24)8-10-26(25)28(31)19-27(29(31)34)30(35)33-16-14-32(2)15-17-33/h3-7,9,11,18,25-29,34H,8,10,12-17,19-20H2,1-2H3.
What are the key properties of (17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone?
(17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 488.67 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 11202619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).