4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine

C29H45N3O — CID 66697522

IUPAC4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine
SMILESC[C@]12CC[C@H](OCCN3CCCC3)C[C@H]1CC[C@H]1[C@H]3CC[C@H](c4ccnnc4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H45N3O/c1-28-12-9-23(33-18-17-32-15-3-4-16-32)19-22(28)5-6-24-26-8-7-25(21-11-14-30-31-20-21)29(26,2)13-10-27(24)28/h11,14,20,22-27H,3-10,12-13,15-19H2,1-2H3/t22-,23+,24+,25-,26-,27+,28+,29-/m1/s1
InChIKeyBVMHUBUXNCJCPT-LLOTTWJLSA-N
MW451.70 g/mol
LogP6.08
Rot. Bonds5

About 4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine

4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine (PubChem CID 66697522) has the molecular formula C29H45N3O and a molecular weight of 451.70 g/mol. Its IUPAC name is 4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine.

Molecular Properties

Compound Name4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine
PubChem CID66697522
Molecular FormulaC29H45N3O
Molecular Weight451.70 g/mol
Exact Mass451.36
IUPAC Name4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine
SMILESC[C@]12CC[C@H](OCCN3CCCC3)C[C@H]1CC[C@H]1[C@H]3CC[C@H](c4ccnnc4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H45N3O/c1-28-12-9-23(33-18-17-32-15-3-4-16-32)19-22(28)5-6-24-26-8-7-25(21-11-14-30-31-20-21)29(26,2)13-10-27(24)28/h11,14,20,22-27H,3-10,12-13,15-19H2,1-2H3/t22-,23+,24+,25-,26-,27+,28+,29-/m1/s1
InChIKeyBVMHUBUXNCJCPT-LLOTTWJLSA-N
XLogP6.08
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine with MolForge

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Related Compounds

1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine
CID 67680511
1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine
CID 66697511
10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 77430834
2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine
CID 66706094
1-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine
CID 67739024
(3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70048660
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(2-methoxyphenyl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 67680349
(8R,9R,10S,13S,14R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 70073799
(8R,9R,10S,13S,14R)-10,13-dimethyl-17-(4-methylphenyl)-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 67680462
2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]isoindole-1,3-dione
CID 67739137
(3S,5S,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol
CID 21309613
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134151699

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine?
The IUPAC name of 4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine (CID 66697522) is 4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine.
What is the SMILES notation for 4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine?
The canonical SMILES for 4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine is C[C@]12CC[C@H](OCCN3CCCC3)C[C@H]1CC[C@H]1[C@H]3CC[C@H](c4ccnnc4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of 4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine?
The InChIKey is BVMHUBUXNCJCPT-LLOTTWJLSA-N. The full InChI is InChI=1S/C29H45N3O/c1-28-12-9-23(33-18-17-32-15-3-4-16-32)19-22(28)5-6-24-26-8-7-25(21-11-14-30-31-20-21)29(26,2)13-10-27(24)28/h11,14,20,22-27H,3-10,12-13,15-19H2,1-2H3/t22-,23+,24+,25-,26-,27+,28+,29-/m1/s1.
What are the key properties of 4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine?
4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine has a molecular weight of 451.70 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine is sourced from PubChem (CID 66697522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).